# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnoc209
_database_code_depnum_ccdc_archive 'CCDC 1038893'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
#compound 1
_publcif_datablock.id            {3f87586b-d1b5-44fb-8017-6221c7911424}
_audit_creation_date             2014-09-15T13:52:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H76 N4 Sm2'
_chemical_formula_sum            'C64 H76 N4 Sm2'
_chemical_formula_weight         1202.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6036(3)
_cell_length_b                   17.8851(3)
_cell_length_c                   18.2024(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5405.33(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8600
_cell_measurement_theta_min      1
_cell_measurement_theta_max      30.03
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   DENZO/SCALEPACK

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.025793
_diffrn_orient_matrix_ub_12      0.04064
_diffrn_orient_matrix_ub_13      -0.029498
_diffrn_orient_matrix_ub_21      0.032489
_diffrn_orient_matrix_ub_22      0.015156
_diffrn_orient_matrix_ub_23      0.043797
_diffrn_orient_matrix_ub_31      0.043665
_diffrn_orient_matrix_ub_32      -0.035283
_diffrn_orient_matrix_ub_33      -0.015163
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_number            54313
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.013
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             7904
_reflns_number_gt                6081
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+14.2185P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7904
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.162
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.369

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.4541(3) 0.0956(3) 0.5977(3) 0.0325(12) Uani 1 d . .
C12 C 0.2092(4) 0.0999(3) 0.7226(3) 0.0368(14) Uani 1 d . .
C10 C 0.3713(5) 0.1051(5) 0.4063(3) 0.0490(18) Uani 1 d . .
H10A H 0.3855 0.157 0.3948 0.074 Uiso 1 calc . .
H10B H 0.313 0.0983 0.4013 0.074 Uiso 1 calc . .
H10C H 0.3992 0.0714 0.3723 0.074 Uiso 1 calc . .
C14 C 0.3005(4) 0.1954(4) 0.7240(3) 0.0389(14) Uani 1 d . .
C2 C 0.4215(3) 0.0231(3) 0.5896(3) 0.0368(13) Uani 1 d . .
C11 C 0.1734(3) 0.1614(3) 0.6863(3) 0.0307(11) Uani 1 d . .
C13 C 0.2860(4) 0.1205(4) 0.7463(3) 0.0400(15) Uani 1 d . .
C15 C 0.2298(4) 0.2207(3) 0.6864(3) 0.0324(12) Uani 1 d . .
C4 C 0.4389(3) 0.1366(3) 0.5334(3) 0.0310(11) Uani 1 d . .
C28 C 0.0374(3) -0.0135(3) 0.4750(3) 0.0349(12) Uani 1 d . .
C1 C 0.3859(3) 0.0187(3) 0.5202(4) 0.0368(13) Uani 1 d . .
C5 C 0.3963(3) 0.0875(4) 0.4835(3) 0.0345(12) Uani 1 d . .
C20 C 0.2143(5) 0.2991(4) 0.6609(4) 0.061(2) Uani 1 d . .
H20A H 0.2633 0.329 0.6667 0.092 Uiso 1 calc . .
H20B H 0.1709 0.3212 0.6902 0.092 Uiso 1 calc . .
H20C H 0.1985 0.2985 0.609 0.092 Uiso 1 calc . .
C16 C 0.0900(4) 0.1666(5) 0.6555(4) 0.0518(19) Uani 1 d . .
H16A H 0.0821 0.2161 0.6336 0.078 Uiso 1 calc . .
H16B H 0.0507 0.1591 0.695 0.078 Uiso 1 calc . .
H16C H 0.0827 0.1281 0.6178 0.078 Uiso 1 calc . .
C9 C 0.4701(4) 0.2132(4) 0.5153(4) 0.0452(15) Uani 1 d . .
H9A H 0.4502 0.2284 0.4668 0.068 Uiso 1 calc . .
H9B H 0.5291 0.2124 0.5149 0.068 Uiso 1 calc . .
H9C H 0.4513 0.2489 0.5524 0.068 Uiso 1 calc . .
C7 C 0.4266(4) -0.0418(4) 0.6442(5) 0.0551(19) Uani 1 d . .
H7A H 0.4543 -0.0251 0.6888 0.083 Uiso 1 calc . .
H7B H 0.4567 -0.0832 0.622 0.083 Uiso 1 calc . .
H7C H 0.3722 -0.0587 0.6568 0.083 Uiso 1 calc . .
C17 C 0.1714(6) 0.0247(4) 0.7374(5) 0.071(3) Uani 1 d . .
H17A H 0.1176 0.0231 0.7154 0.107 Uiso 1 calc . .
H17B H 0.1672 0.0168 0.7905 0.107 Uiso 1 calc . .
H17C H 0.2049 -0.0147 0.7158 0.107 Uiso 1 calc . .
C8 C 0.5063(4) 0.1231(4) 0.6605(4) 0.0452(16) Uani 1 d . .
H8A H 0.5081 0.0851 0.6992 0.068 Uiso 1 calc . .
H8B H 0.4835 0.1694 0.6805 0.068 Uiso 1 calc . .
H8C H 0.5609 0.1327 0.6425 0.068 Uiso 1 calc . .
C6 C 0.3505(4) -0.0513(4) 0.4862(5) 0.057(2) Uani 1 d . .
H6A H 0.3292 -0.0395 0.4373 0.085 Uiso 1 calc . .
H6B H 0.307 -0.0702 0.5174 0.085 Uiso 1 calc . .
H6C H 0.3926 -0.0895 0.4817 0.085 Uiso 1 calc . .
C18 C 0.3396(6) 0.0727(6) 0.7937(4) 0.089(4) Uani 1 d . .
H18A H 0.3902 0.0992 0.8031 0.133 Uiso 1 calc . .
H18B H 0.351 0.0255 0.7684 0.133 Uiso 1 calc . .
H18C H 0.3125 0.0624 0.8404 0.133 Uiso 1 calc . .
C19 C 0.3709(5) 0.2456(6) 0.7452(5) 0.081(3) Uani 1 d . .
H19A H 0.3649 0.2943 0.7213 0.122 Uiso 1 calc . .
H19B H 0.4215 0.2224 0.7293 0.122 Uiso 1 calc . .
H19C H 0.3717 0.2522 0.7986 0.122 Uiso 1 calc . .
H28 H 0.011(4) -0.044(3) 0.436(3) 0.030(15) Uiso 1 d . .
Sm1 Sm 0.29169(2) 0.11262(2) 0.59679(2) 0.02273(9) Uani 1 d . .
N2 N 0.1829(3) 0.0504(2) 0.5380(2) 0.0249(8) Uani 1 d . .
N1 N 0.2313(3) 0.1898(2) 0.4978(2) 0.0262(9) Uani 1 d . .
C27 C 0.0803(3) 0.0526(3) 0.4416(3) 0.0291(11) Uani 1 d . .
C32 C 0.1741(3) 0.1550(3) 0.4554(3) 0.0246(10) Uani 1 d . .
C30 C 0.1604(3) -0.0238(3) 0.5497(3) 0.0283(11) Uani 1 d . .
H30 H 0.1927 -0.0526 0.5822 0.034 Uiso 1 calc . .
C22 C 0.2353(4) 0.2916(3) 0.4119(3) 0.0389(14) Uani 1 d . .
H22 H 0.2577 0.3385 0.3984 0.047 Uiso 1 calc . .
C21 C 0.2585(4) 0.2556(3) 0.4765(3) 0.0349(12) Uani 1 d . .
H21 H 0.2964 0.2802 0.5073 0.042 Uiso 1 calc . .
C26 C 0.0536(3) 0.0862(4) 0.3752(3) 0.0383(13) Uani 1 d . .
H26 H 0.0118 0.0626 0.3483 0.046 Uiso 1 calc . .
C24 C 0.1455(3) 0.1881(3) 0.3890(3) 0.0302(11) Uani 1 d . .
C31 C 0.1445(3) 0.0839(3) 0.4795(3) 0.0252(10) Uani 1 d . .
C29 C 0.0966(3) -0.0578(3) 0.5187(4) 0.0345(12) Uani 1 d . .
H29 H 0.0892 -0.1102 0.5246 0.041 Uiso 1 calc . .
C25 C 0.0856(4) 0.1510(4) 0.3484(3) 0.0397(14) Uani 1 d . .
H25 H 0.0675 0.1708 0.3028 0.048 Uiso 1 calc . .
C23 C 0.1795(4) 0.2571(4) 0.3685(3) 0.0376(14) Uani 1 d . .
H23 H 0.1633 0.28 0.3238 0.045 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.405(8) . ?
C3 C2 1.413(8) . ?
C3 C8 1.517(8) . ?
C3 Sm1 2.713(5) . ?
C12 C13 1.395(9) . ?
C12 C11 1.414(8) . ?
C12 C17 1.508(9) . ?
C12 Sm1 2.679(5) . ?
C10 C5 1.499(9) . ?
C14 C13 1.420(10) . ?
C14 C15 1.433(9) . ?
C14 C19 1.524(9) . ?
C14 Sm1 2.752(6) . ?
C2 C1 1.397(9) . ?
C2 C7 1.531(9) . ?
C2 Sm1 2.688(6) . ?
C11 C15 1.414(8) . ?
C11 C16 1.497(8) . ?
C11 Sm1 2.697(5) . ?
C13 C18 1.505(9) . ?
C13 Sm1 2.727(6) . ?
C15 C20 1.500(9) . ?
C15 Sm1 2.731(5) . ?
C4 C5 1.447(8) . ?
C4 C9 1.502(8) . ?
C4 Sm1 2.736(5) . ?
C28 C29 1.493(8) . ?
C28 C27 1.507(8) . ?
C28 C28 1.614(11) 5_556 ?
C1 C5 1.410(9) . ?
C1 C6 1.515(8) . ?
C1 Sm1 2.686(5) . ?
C5 Sm1 2.733(5) . ?
Sm1 N2 2.376(4) . ?
Sm1 N1 2.482(4) . ?
N2 C31 1.378(7) . ?
N2 C30 1.395(6) . ?
N1 C21 1.319(7) . ?
N1 C32 1.374(7) . ?
C27 C31 1.388(7) . ?
C27 C26 1.421(8) . ?
C32 C24 1.427(7) . ?
C32 C31 1.432(7) . ?
C30 C29 1.346(7) . ?
C22 C23 1.366(10) . ?
C22 C21 1.395(8) . ?
C26 C25 1.364(10) . ?
C24 C23 1.406(9) . ?
C24 C25 1.406(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C2 108.8(5) . . ?
C4 C3 C8 124.2(6) . . ?
C2 C3 C8 126.6(6) . . ?
C4 C3 Sm1 76.0(3) . . ?
C2 C3 Sm1 73.8(3) . . ?
C8 C3 Sm1 122.4(4) . . ?
C13 C12 C11 108.9(5) . . ?
C13 C12 C17 124.1(7) . . ?
C11 C12 C17 127.0(7) . . ?
C13 C12 Sm1 77.0(3) . . ?
C11 C12 Sm1 75.5(3) . . ?
C17 C12 Sm1 116.1(4) . . ?
C13 C14 C15 107.2(5) . . ?
C13 C14 C19 127.9(7) . . ?
C15 C14 C19 124.3(7) . . ?
C13 C14 Sm1 74.0(3) . . ?
C15 C14 Sm1 74.0(3) . . ?
C19 C14 Sm1 124.8(4) . . ?
C1 C2 C3 107.9(5) . . ?
C1 C2 C7 124.7(6) . . ?
C3 C2 C7 127.3(6) . . ?
C1 C2 Sm1 74.9(3) . . ?
C3 C2 Sm1 75.8(3) . . ?
C7 C2 Sm1 117.7(4) . . ?
C15 C11 C12 107.7(5) . . ?
C15 C11 C16 124.5(6) . . ?
C12 C11 C16 127.7(6) . . ?
C15 C11 Sm1 76.2(3) . . ?
C12 C11 Sm1 74.0(3) . . ?
C16 C11 Sm1 117.9(4) . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 C18 124.6(8) . . ?
C14 C13 C18 126.7(8) . . ?
C12 C13 Sm1 73.1(3) . . ?
C14 C13 Sm1 75.9(3) . . ?
C18 C13 Sm1 121.5(4) . . ?
C11 C15 C14 107.8(5) . . ?
C11 C15 C20 125.9(6) . . ?
C14 C15 C20 125.8(6) . . ?
C11 C15 Sm1 73.6(3) . . ?
C14 C15 Sm1 75.7(3) . . ?
C20 C15 Sm1 122.8(4) . . ?
C3 C4 C5 107.1(5) . . ?
C3 C4 C9 126.6(5) . . ?
C5 C4 C9 125.8(6) . . ?
C3 C4 Sm1 74.1(3) . . ?
C5 C4 Sm1 74.5(3) . . ?
C9 C4 Sm1 122.9(4) . . ?
C29 C28 C27 108.7(4) . . ?
C29 C28 C28 111.3(6) . 5_556 ?
C27 C28 C28 110.9(6) . 5_556 ?
C2 C1 C5 109.1(5) . . ?
C2 C1 C6 125.4(6) . . ?
C5 C1 C6 125.1(6) . . ?
C2 C1 Sm1 75.0(3) . . ?
C5 C1 Sm1 76.8(3) . . ?
C6 C1 Sm1 120.2(4) . . ?
C1 C5 C4 107.0(5) . . ?
C1 C5 C10 126.4(6) . . ?
C4 C5 C10 126.6(6) . . ?
C1 C5 Sm1 73.1(3) . . ?
C4 C5 Sm1 74.8(3) . . ?
C10 C5 Sm1 119.8(4) . . ?
N2 Sm1 N1 68.06(14) . . ?
N2 Sm1 C12 87.51(18) . . ?
N1 Sm1 C12 117.48(17) . . ?
N2 Sm1 C1 85.21(16) . . ?
N1 Sm1 C1 101.91(18) . . ?
C12 Sm1 C1 133.55(19) . . ?
N2 Sm1 C2 107.99(17) . . ?
N1 Sm1 C2 128.32(17) . . ?
C12 Sm1 C2 113.65(19) . . ?
C1 Sm1 C2 30.14(19) . . ?
N2 Sm1 C11 82.52(16) . . ?
N1 Sm1 C11 87.95(15) . . ?
C12 Sm1 C11 30.51(18) . . ?
C1 Sm1 C11 160.11(18) . . ?
C2 Sm1 C11 143.71(18) . . ?
N2 Sm1 C3 134.90(16) . . ?
N1 Sm1 C3 117.94(16) . . ?
C12 Sm1 C3 119.55(19) . . ?
C1 Sm1 C3 49.78(17) . . ?
C2 Sm1 C3 30.32(18) . . ?
C11 Sm1 C3 139.11(17) . . ?
N2 Sm1 C13 116.54(18) . . ?
N1 Sm1 C13 132.98(16) . . ?
C12 Sm1 C13 29.89(19) . . ?
C1 Sm1 C13 124.81(19) . . ?
C2 Sm1 C13 96.16(18) . . ?
C11 Sm1 C13 49.82(17) . . ?
C3 Sm1 C13 91.96(18) . . ?
N2 Sm1 C15 108.31(17) . . ?
N1 Sm1 C15 83.55(16) . . ?
C12 Sm1 C15 49.95(17) . . ?
C1 Sm1 C15 166.48(18) . . ?
C2 Sm1 C15 138.82(19) . . ?
C11 Sm1 C15 30.20(18) . . ?
C3 Sm1 C15 116.73(18) . . ?
C13 Sm1 C15 49.76(17) . . ?
N2 Sm1 C5 93.82(16) . . ?
N1 Sm1 C5 78.49(17) . . ?
C12 Sm1 C5 162.98(19) . . ?
C1 Sm1 C5 30.15(19) . . ?
C2 Sm1 C5 49.91(19) . . ?
C11 Sm1 C5 166.34(18) . . ?
C3 Sm1 C5 49.84(17) . . ?
C13 Sm1 C5 141.60(18) . . ?
C15 Sm1 C5 143.74(18) . . ?
N2 Sm1 C4 124.22(16) . . ?
N1 Sm1 C4 88.13(16) . . ?
C12 Sm1 C4 146.17(19) . . ?
C1 Sm1 C4 50.10(17) . . ?
C2 Sm1 C4 49.97(18) . . ?
C11 Sm1 C4 148.70(17) . . ?
C3 Sm1 C4 29.88(17) . . ?
C13 Sm1 C4 116.37(18) . . ?
C15 Sm1 C4 118.52(17) . . ?
C5 Sm1 C4 30.68(17) . . ?
N2 Sm1 C14 132.14(16) . . ?
N1 Sm1 C14 109.46(18) . . ?
C12 Sm1 C14 49.70(19) . . ?
C1 Sm1 C14 137.92(18) . . ?
C2 Sm1 C14 108.58(19) . . ?
C11 Sm1 C14 49.93(17) . . ?
C3 Sm1 C14 90.12(17) . . ?
C13 Sm1 C14 30.0(2) . . ?
C15 Sm1 C14 30.29(18) . . ?
C5 Sm1 C14 133.59(18) . . ?
C4 Sm1 C14 102.90(17) . . ?
C31 N2 C30 114.1(4) . . ?
C31 N2 Sm1 119.8(3) . . ?
C30 N2 Sm1 125.4(3) . . ?
C21 N1 C32 118.5(5) . . ?
C21 N1 Sm1 124.9(4) . . ?
C32 N1 Sm1 115.8(3) . . ?
C31 C27 C26 119.4(5) . . ?
C31 C27 C28 118.6(5) . . ?
C26 C27 C28 121.8(5) . . ?
N1 C32 C24 121.1(5) . . ?
N1 C32 C31 117.9(4) . . ?
C24 C32 C31 121.0(5) . . ?
C29 C30 N2 125.2(5) . . ?
C23 C22 C21 117.8(6) . . ?
N1 C21 C22 124.4(6) . . ?
C25 C26 C27 122.9(5) . . ?
C23 C24 C25 123.9(5) . . ?
C23 C24 C32 117.1(5) . . ?
C25 C24 C32 119.0(5) . . ?
N2 C31 C27 124.3(5) . . ?
N2 C31 C32 117.6(4) . . ?
C27 C31 C32 118.0(5) . . ?
C30 C29 C28 120.1(5) . . ?
C26 C25 C24 119.2(5) . . ?
C22 C23 C24 121.0(5) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gno95_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1038894'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
#compound 3

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H132 N4 Sm2, 2(C7H8)'
_chemical_formula_sum            'C120 H164 N4 Sm2'
_chemical_formula_weight         1963.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.225(1)
_cell_length_b                   12.304(1)
_cell_length_c                   20.627(1)
_cell_angle_alpha                87.677(1)
_cell_angle_beta                 87.886(1)
_cell_angle_gamma                83.688(1)
_cell_volume                     2575.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4590
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.179
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758813
_exptl_absorpt_correction_T_max  1.36889
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18460
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             11083
_reflns_number_gt                9882
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.105 0.500 0.587 784 123 2(C7H8)

_platon_squeeze_details          
;
Two toluene molecules were located in the unit cell but could not be modelled
adequately. SQUEEZE was used to remove these contributions from the structure
factors.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+9.3526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11083
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.69298(2) 0.05312(2) 0.24260(2) 0.02494(9) Uani 1 1 d . . . . .
N1 N 0.8737(4) -0.0138(3) 0.31880(18) 0.0253(8) Uani 1 1 d . . . . .
N2 N 0.6100(4) 0.0007(3) 0.34749(19) 0.0249(8) Uani 1 1 d . . . . .
C1 C 0.5264(5) -0.0366(4) 0.1600(2) 0.0278(10) Uani 1 1 d . . . . .
C2 C 0.5493(5) -0.1148(4) 0.2113(2) 0.0288(10) Uani 1 1 d . . . . .
H2 H 0.4851 -0.1303 0.2438 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6803(5) -0.1677(4) 0.2085(3) 0.0291(10) Uani 1 1 d . . . . .
C4 C 0.7431(5) -0.1184(4) 0.1523(2) 0.0283(10) Uani 1 1 d . . . . .
C5 C 0.6478(5) -0.0377(4) 0.1250(2) 0.0279(10) Uani 1 1 d . . . . .
H5 H 0.6638 0.0089 0.0884 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3946(5) 0.0087(5) 0.1340(3) 0.0327(11) Uani 1 1 d . . . . .
C7 C 0.2852(5) 0.0152(5) 0.1872(3) 0.0415(13) Uani 1 1 d . . . . .
H7A H 0.2789 -0.0578 0.2071 0.062 Uiso 1 1 calc R U . . .
H7B H 0.2011 0.0428 0.1681 0.062 Uiso 1 1 calc R U . . .
H7C H 0.3058 0.0649 0.2204 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3602(6) -0.0691(5) 0.0831(3) 0.0432(14) Uani 1 1 d . . . . .
H8A H 0.4263 -0.0709 0.0474 0.065 Uiso 1 1 calc R U . . .
H8B H 0.2733 -0.0437 0.0663 0.065 Uiso 1 1 calc R U . . .
H8C H 0.3589 -0.1428 0.1029 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3959(6) 0.1231(5) 0.1006(3) 0.0405(13) Uani 1 1 d . . . . .
H9A H 0.4148 0.1756 0.1325 0.061 Uiso 1 1 calc R U . . .
H9B H 0.3097 0.1461 0.0823 0.061 Uiso 1 1 calc R U . . .
H9C H 0.4638 0.1203 0.0658 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7167(6) -0.2725(4) 0.2499(3) 0.0327(11) Uani 1 1 d . . . . .
C11 C 0.6877(6) -0.3698(4) 0.2105(3) 0.0405(13) Uani 1 1 d . . . . .
H11A H 0.7423 -0.3721 0.1704 0.061 Uiso 1 1 calc R U . . .
H11B H 0.5945 -0.3616 0.1997 0.061 Uiso 1 1 calc R U . . .
H11C H 0.7079 -0.4380 0.2362 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6298(7) -0.2759(5) 0.3115(3) 0.0458(15) Uani 1 1 d . . . . .
H12A H 0.6570 -0.3425 0.3374 0.069 Uiso 1 1 calc R U . . .
H12B H 0.5378 -0.2758 0.2998 0.069 Uiso 1 1 calc R U . . .
H12C H 0.6388 -0.2116 0.3368 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8596(6) -0.2910(5) 0.2708(3) 0.0448(14) Uani 1 1 d . . . . .
H13A H 0.8771 -0.2321 0.2988 0.067 Uiso 1 1 calc R U . . .
H13B H 0.9187 -0.2912 0.2323 0.067 Uiso 1 1 calc R U . . .
H13C H 0.8746 -0.3614 0.2947 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8782(5) -0.1467(5) 0.1171(3) 0.0340(11) Uani 1 1 d . . . . .
C15 C 0.9038(7) -0.2683(5) 0.0996(3) 0.0471(15) Uani 1 1 d . . . . .
H15A H 0.9858 -0.2799 0.0734 0.071 Uiso 1 1 calc R U . . .
H15B H 0.8305 -0.2878 0.0747 0.071 Uiso 1 1 calc R U . . .
H15C H 0.9113 -0.3142 0.1395 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8833(6) -0.0813(5) 0.0512(3) 0.0399(13) Uani 1 1 d . . . . .
H16A H 0.8717 -0.0027 0.0590 0.060 Uiso 1 1 calc R U . . .
H16B H 0.8127 -0.0995 0.0241 0.060 Uiso 1 1 calc R U . . .
H16C H 0.9686 -0.1004 0.0290 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9910(6) -0.1134(6) 0.1558(3) 0.0452(14) Uani 1 1 d . . . . .
H17A H 0.9950 -0.1546 0.1974 0.068 Uiso 1 1 calc R U . . .
H17B H 0.9760 -0.0349 0.1635 0.068 Uiso 1 1 calc R U . . .
H17C H 1.0743 -0.1293 0.1312 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7650(5) 0.2447(4) 0.1784(2) 0.0297(10) Uani 1 1 d . . . . .
C19 C 0.6330(5) 0.2654(4) 0.2004(2) 0.0283(10) Uani 1 1 d . . . . .
H19 H 0.5591 0.2734 0.1734 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6267(6) 0.2727(4) 0.2692(3) 0.0336(11) Uani 1 1 d . . . . .
C21 C 0.7590(6) 0.2546(4) 0.2907(3) 0.0351(12) Uani 1 1 d . . . . .
C22 C 0.8400(5) 0.2336(4) 0.2346(3) 0.0310(11) Uani 1 1 d . . . . .
H22 H 0.9326 0.2147 0.2348 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8187(6) 0.2708(4) 0.1099(3) 0.0353(12) Uani 1 1 d . . . . .
C24 C 0.7340(7) 0.2398(5) 0.0569(3) 0.0458(15) Uani 1 1 d . . . . .
H24A H 0.7327 0.1602 0.0582 0.069 Uiso 1 1 calc R U . . .
H24B H 0.7701 0.2637 0.0147 0.069 Uiso 1 1 calc R U . . .
H24C H 0.6442 0.2754 0.0633 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8216(7) 0.3962(5) 0.1055(3) 0.0476(16) Uani 1 1 d . . . . .
H25A H 0.8585 0.4176 0.0630 0.071 Uiso 1 1 calc R U . . .
H25B H 0.8763 0.4181 0.1397 0.071 Uiso 1 1 calc R U . . .
H25C H 0.7319 0.4325 0.1110 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9615(6) 0.2174(5) 0.0999(3) 0.0484(15) Uani 1 1 d . . . . .
H26A H 0.9637 0.1378 0.1054 0.073 Uiso 1 1 calc R U . . .
H26B H 1.0175 0.2443 0.1320 0.073 Uiso 1 1 calc R U . . .
H26C H 0.9941 0.2363 0.0561 0.073 Uiso 1 1 calc R U . . .
C27 C 0.4934(6) 0.3126(5) 0.3030(3) 0.0401(13) Uani 1 1 d . . . . .
C28 C 0.4823(7) 0.2849(5) 0.3765(3) 0.0476(15) Uani 1 1 d . . . . .
H28A H 0.3922 0.3067 0.3925 0.071 Uiso 1 1 calc R U . . .
H28B H 0.5438 0.3243 0.3993 0.071 Uiso 1 1 calc R U . . .
H28C H 0.5038 0.2059 0.3843 0.071 Uiso 1 1 calc R U . . .
C29 C 0.3830(6) 0.2595(5) 0.2716(4) 0.0499(16) Uani 1 1 d . . . . .
H29A H 0.2996 0.2782 0.2956 0.075 Uiso 1 1 calc R U . . .
H29B H 0.4044 0.1798 0.2727 0.075 Uiso 1 1 calc R U . . .
H29C H 0.3746 0.2865 0.2264 0.075 Uiso 1 1 calc R U . . .
C30 C 0.4655(7) 0.4372(5) 0.2909(3) 0.0492(15) Uani 1 1 d . . . . .
H30A H 0.4694 0.4545 0.2441 0.074 Uiso 1 1 calc R U . . .
H30B H 0.5315 0.4740 0.3123 0.074 Uiso 1 1 calc R U . . .
H30C H 0.3776 0.4624 0.3087 0.074 Uiso 1 1 calc R U . . .
C31 C 0.8234(7) 0.2817(5) 0.3545(3) 0.0424(14) Uani 1 1 d . . . . .
C32 C 0.7927(7) 0.2115(5) 0.4150(3) 0.0463(15) Uani 1 1 d . . . . .
H32A H 0.8477 0.1411 0.4138 0.069 Uiso 1 1 calc R U . . .
H32B H 0.6996 0.1990 0.4160 0.069 Uiso 1 1 calc R U . . .
H32C H 0.8112 0.2496 0.4539 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9744(7) 0.2697(6) 0.3460(3) 0.0555(18) Uani 1 1 d . . . . .
H33A H 1.0129 0.2925 0.3854 0.083 Uiso 1 1 calc R U . . .
H33B H 1.0001 0.3159 0.3089 0.083 Uiso 1 1 calc R U . . .
H33C H 1.0065 0.1932 0.3383 0.083 Uiso 1 1 calc R U . . .
C34 C 0.7811(8) 0.4034(5) 0.3666(3) 0.0534(18) Uani 1 1 d . . . . .
H34A H 0.6859 0.4143 0.3756 0.080 Uiso 1 1 calc R U . . .
H34B H 0.8031 0.4477 0.3279 0.080 Uiso 1 1 calc R U . . .
H34C H 0.8273 0.4256 0.4038 0.080 Uiso 1 1 calc R U . . .
C35 C 1.0026(5) -0.0168(5) 0.3054(3) 0.0354(12) Uani 1 1 d . . . . .
H35 H 1.0303 0.0118 0.2643 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0997(6) -0.0597(5) 0.3484(3) 0.0408(13) Uani 1 1 d . . . . .
H36 H 1.1904 -0.0611 0.3362 0.049 Uiso 1 1 calc R U . . .
C37 C 1.0617(5) -0.0996(5) 0.4081(3) 0.0404(13) Uani 1 1 d . . . . .
H37 H 1.1260 -0.1294 0.4379 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9266(5) -0.0963(5) 0.4254(3) 0.0324(11) Uani 1 1 d . . . . .
C39 C 0.8821(6) -0.1364(5) 0.4861(3) 0.0380(13) Uani 1 1 d . . . . .
H39 H 0.9428 -0.1700 0.5166 0.046 Uiso 1 1 calc R U . . .
C40 C 0.7491(5) -0.1261(5) 0.5005(3) 0.0347(12) Uani 1 1 d . . . . .
H40 H 0.7193 -0.1550 0.5411 0.042 Uiso 1 1 calc R U . . .
C41 C 0.6541(5) -0.0745(4) 0.4577(2) 0.0284(10) Uani 1 1 d . . . . .
C42 C 0.5117(5) -0.0530(4) 0.4796(2) 0.0296(11) Uani 1 1 d . . . . .
H42 H 0.4881 -0.1167 0.5076 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4303(5) -0.0453(4) 0.4199(2) 0.0303(11) Uani 1 1 d . . . . .
H43 H 0.3423 -0.0633 0.4234 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4787(5) -0.0140(4) 0.3628(2) 0.0287(10) Uani 1 1 d . . . . .
H44 H 0.4182 0.0000 0.3288 0.034 Uiso 1 1 calc R U . . .
C45 C 0.6957(5) -0.0402(4) 0.3954(2) 0.0252(10) Uani 1 1 d . . . . .
C46 C 0.8332(5) -0.0510(4) 0.3789(2) 0.0263(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N2 2.385(4) . ?
Sm1 N1 2.517(4) . ?
Sm1 C19 2.731(5) . ?
Sm1 C2 2.773(5) . ?
Sm1 C20 2.784(5) . ?
Sm1 C5 2.786(5) . ?
Sm1 C1 2.794(5) . ?
Sm1 C22 2.812(5) . ?
Sm1 C18 2.812(5) . ?
Sm1 C3 2.852(5) . ?
Sm1 C4 2.863(5) . ?
Sm1 C21 2.863(5) . ?
N1 C35 1.334(6) . ?
N1 C46 1.370(6) . ?
N2 C45 1.386(6) . ?
N2 C44 1.397(6) . ?
C1 C2 1.409(7) . ?
C1 C5 1.412(7) . ?
C1 C6 1.509(7) . ?
C2 C3 1.424(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.448(7) . ?
C3 C10 1.536(7) . ?
C4 C5 1.427(7) . ?
C4 C14 1.549(7) . ?
C5 H5 0.9500 . ?
C6 C8 1.525(8) . ?
C6 C7 1.537(7) . ?
C6 C9 1.542(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(8) . ?
C10 C13 1.530(8) . ?
C10 C11 1.535(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.528(8) . ?
C14 C15 1.545(8) . ?
C14 C16 1.553(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.407(7) . ?
C18 C22 1.409(7) . ?
C18 C23 1.530(7) . ?
C19 C20 1.424(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.431(8) . ?
C20 C27 1.547(8) . ?
C21 C22 1.413(8) . ?
C21 C31 1.557(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.506(9) . ?
C23 C26 1.544(8) . ?
C23 C25 1.546(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.540(8) . ?
C27 C29 1.541(9) . ?
C27 C28 1.543(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.531(8) . ?
C31 C33 1.540(10) . ?
C31 C34 1.540(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(7) . ?
C38 C46 1.432(7) . ?
C39 C40 1.375(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.418(7) . ?
C40 H40 0.9500 . ?
C41 C45 1.402(6) . ?
C41 C42 1.507(7) . ?
C42 C43 1.505(7) . ?
C42 C42 1.572(10) 2_656 ?
C42 H42 1.0000 . ?
C43 C44 1.320(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.427(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sm1 N1 67.53(13) . . ?
N2 Sm1 C19 117.59(14) . . ?
N1 Sm1 C19 125.20(14) . . ?
N2 Sm1 C2 79.38(14) . . ?
N1 Sm1 C2 111.48(14) . . ?
C19 Sm1 C2 123.24(15) . . ?
N2 Sm1 C20 90.29(15) . . ?
N1 Sm1 C20 105.32(15) . . ?
C19 Sm1 C20 29.90(15) . . ?
C2 Sm1 C20 133.90(16) . . ?
N2 Sm1 C5 126.94(14) . . ?
N1 Sm1 C5 125.92(14) . . ?
C19 Sm1 C5 95.52(15) . . ?
C2 Sm1 C5 47.55(14) . . ?
C20 Sm1 C5 123.94(16) . . ?
N2 Sm1 C1 102.48(14) . . ?
N1 Sm1 C1 137.88(14) . . ?
C19 Sm1 C1 96.17(15) . . ?
C2 Sm1 C1 29.33(15) . . ?
C20 Sm1 C1 115.84(16) . . ?
C5 Sm1 C1 29.31(14) . . ?
N2 Sm1 C22 117.11(14) . . ?
N1 Sm1 C22 80.00(14) . . ?
C19 Sm1 C22 47.73(16) . . ?
C2 Sm1 C22 163.14(15) . . ?
C20 Sm1 C22 48.01(16) . . ?
C5 Sm1 C22 115.85(15) . . ?
C1 Sm1 C22 135.05(15) . . ?
N2 Sm1 C18 137.47(14) . . ?
N1 Sm1 C18 107.29(14) . . ?
C19 Sm1 C18 29.37(15) . . ?
C2 Sm1 C18 135.25(15) . . ?
C20 Sm1 C18 48.97(15) . . ?
C5 Sm1 C18 91.34(15) . . ?
C1 Sm1 C18 106.21(15) . . ?
C22 Sm1 C18 29.01(15) . . ?
N2 Sm1 C3 86.67(14) . . ?
N1 Sm1 C3 88.85(14) . . ?
C19 Sm1 C3 142.97(15) . . ?
C2 Sm1 C3 29.28(15) . . ?
C20 Sm1 C3 163.12(16) . . ?
C5 Sm1 C3 48.36(15) . . ?
C1 Sm1 C3 49.10(15) . . ?
C22 Sm1 C3 146.38(15) . . ?
C18 Sm1 C3 135.84(15) . . ?
N2 Sm1 C4 115.86(14) . . ?
N1 Sm1 C4 97.08(14) . . ?
C19 Sm1 C4 120.90(15) . . ?
C2 Sm1 C4 47.78(14) . . ?
C20 Sm1 C4 150.79(15) . . ?
C5 Sm1 C4 29.22(15) . . ?
C1 Sm1 C4 48.70(14) . . ?
C22 Sm1 C4 120.56(15) . . ?
C18 Sm1 C4 106.65(14) . . ?
C3 Sm1 C4 29.35(14) . . ?
N2 Sm1 C21 90.77(14) . . ?
N1 Sm1 C21 78.47(15) . . ?
C19 Sm1 C21 48.33(15) . . ?
C2 Sm1 C21 161.37(17) . . ?
C20 Sm1 C21 29.30(17) . . ?
C5 Sm1 C21 139.45(15) . . ?
C1 Sm1 C21 143.65(16) . . ?
C22 Sm1 C21 28.82(15) . . ?
C18 Sm1 C21 48.32(15) . . ?
C3 Sm1 C21 167.07(16) . . ?
C4 Sm1 C21 149.31(15) . . ?
C35 N1 C46 118.4(4) . . ?
C35 N1 Sm1 125.9(3) . . ?
C46 N1 Sm1 115.7(3) . . ?
C45 N2 C44 113.4(4) . . ?
C45 N2 Sm1 120.4(3) . . ?
C44 N2 Sm1 125.0(3) . . ?
C2 C1 C5 105.2(5) . . ?
C2 C1 C6 126.8(4) . . ?
C5 C1 C6 124.9(5) . . ?
C2 C1 Sm1 74.5(3) . . ?
C5 C1 Sm1 75.0(3) . . ?
C6 C1 Sm1 130.8(3) . . ?
C1 C2 C3 111.8(4) . . ?
C1 C2 Sm1 76.1(3) . . ?
C3 C2 Sm1 78.4(3) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
Sm1 C2 H2 113.1 . . ?
C2 C3 C4 105.4(4) . . ?
C2 C3 C10 120.0(4) . . ?
C4 C3 C10 132.8(5) . . ?
C2 C3 Sm1 72.3(3) . . ?
C4 C3 Sm1 75.7(3) . . ?
C10 C3 Sm1 127.9(3) . . ?
C5 C4 C3 106.9(4) . . ?
C5 C4 C14 120.4(4) . . ?
C3 C4 C14 132.3(5) . . ?
C5 C4 Sm1 72.4(3) . . ?
C3 C4 Sm1 74.9(3) . . ?
C14 C4 Sm1 123.3(3) . . ?
C1 C5 C4 110.6(4) . . ?
C1 C5 Sm1 75.6(3) . . ?
C4 C5 Sm1 78.4(3) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 H5 124.7 . . ?
Sm1 C5 H5 113.2 . . ?
C1 C6 C8 107.2(4) . . ?
C1 C6 C7 112.1(5) . . ?
C8 C6 C7 108.3(4) . . ?
C1 C6 C9 113.2(4) . . ?
C8 C6 C9 107.6(5) . . ?
C7 C6 C9 108.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C13 107.0(5) . . ?
C12 C10 C11 106.1(5) . . ?
C13 C10 C11 108.9(5) . . ?
C12 C10 C3 111.4(5) . . ?
C13 C10 C3 115.5(4) . . ?
C11 C10 C3 107.6(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 110.8(5) . . ?
C17 C14 C4 111.7(5) . . ?
C15 C14 C4 112.9(5) . . ?
C17 C14 C16 105.7(5) . . ?
C15 C14 C16 105.2(5) . . ?
C4 C14 C16 110.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C22 105.7(4) . . ?
C19 C18 C23 125.9(5) . . ?
C22 C18 C23 124.9(5) . . ?
C19 C18 Sm1 72.1(3) . . ?
C22 C18 Sm1 75.5(3) . . ?
C23 C18 Sm1 133.9(3) . . ?
C18 C19 C20 110.0(5) . . ?
C18 C19 Sm1 78.5(3) . . ?
C20 C19 Sm1 77.1(3) . . ?
C18 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
Sm1 C19 H19 111.6 . . ?
C19 C20 C21 106.9(5) . . ?
C19 C20 C27 118.8(5) . . ?
C21 C20 C27 133.5(5) . . ?
C19 C20 Sm1 73.0(3) . . ?
C21 C20 Sm1 78.4(3) . . ?
C27 C20 Sm1 121.2(3) . . ?
C22 C21 C20 106.4(5) . . ?
C22 C21 C31 119.1(5) . . ?
C20 C21 C31 132.4(5) . . ?
C22 C21 Sm1 73.6(3) . . ?
C20 C21 Sm1 72.3(3) . . ?
C31 C21 Sm1 132.0(4) . . ?
C18 C22 C21 110.8(5) . . ?
C18 C22 Sm1 75.5(3) . . ?
C21 C22 Sm1 77.6(3) . . ?
C18 C22 H22 124.6 . . ?
C21 C22 H22 124.6 . . ?
Sm1 C22 H22 114.2 . . ?
C24 C23 C18 113.6(5) . . ?
C24 C23 C26 110.3(5) . . ?
C18 C23 C26 111.1(5) . . ?
C24 C23 C25 108.2(5) . . ?
C18 C23 C25 105.8(4) . . ?
C26 C23 C25 107.6(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 107.3(5) . . ?
C30 C27 C28 109.5(5) . . ?
C29 C27 C28 106.4(5) . . ?
C30 C27 C20 108.8(5) . . ?
C29 C27 C20 109.0(5) . . ?
C28 C27 C20 115.5(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 105.9(5) . . ?
C32 C31 C34 110.1(5) . . ?
C33 C31 C34 106.3(5) . . ?
C32 C31 C21 116.4(5) . . ?
C33 C31 C21 110.6(5) . . ?
C34 C31 C21 107.1(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 123.8(5) . . ?
N1 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C37 C36 C35 118.9(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 122.1(5) . . ?
C39 C38 C46 119.7(5) . . ?
C37 C38 C46 118.2(5) . . ?
C40 C39 C38 118.7(5) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 123.2(5) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C45 C41 C40 118.8(5) . . ?
C45 C41 C42 120.6(4) . . ?
C40 C41 C42 120.5(4) . . ?
C43 C42 C41 107.5(4) . . ?
C43 C42 C42 112.7(5) . 2_656 ?
C41 C42 C42 110.8(5) . 2_656 ?
C43 C42 H42 108.6 . . ?
C41 C42 H42 108.6 . . ?
C42 C42 H42 108.6 2_656 . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 N2 126.4(5) . . ?
C43 C44 H44 116.8 . . ?
N2 C44 H44 116.8 . . ?
N2 C45 C41 123.5(4) . . ?
N2 C45 C46 117.5(4) . . ?
C41 C45 C46 118.9(4) . . ?
N1 C46 C45 118.6(4) . . ?
N1 C46 C38 121.0(4) . . ?
C45 C46 C38 120.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.9(6) . . . . ?
C6 C1 C2 C3 158.9(5) . . . . ?
Sm1 C1 C2 C3 -71.3(4) . . . . ?
C5 C1 C2 Sm1 69.3(3) . . . . ?
C6 C1 C2 Sm1 -129.8(5) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
Sm1 C2 C3 C4 -69.1(3) . . . . ?
C1 C2 C3 C10 -166.1(4) . . . . ?
Sm1 C2 C3 C10 124.1(4) . . . . ?
C1 C2 C3 Sm1 69.8(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C10 C3 C4 C5 165.2(5) . . . . ?
Sm1 C3 C4 C5 -65.8(3) . . . . ?
C2 C3 C4 C14 -171.7(5) . . . . ?
C10 C3 C4 C14 -7.4(9) . . . . ?
Sm1 C3 C4 C14 121.6(6) . . . . ?
C2 C3 C4 Sm1 66.7(3) . . . . ?
C10 C3 C4 Sm1 -128.9(6) . . . . ?
C2 C1 C5 C4 2.5(6) . . . . ?
C6 C1 C5 C4 -158.8(5) . . . . ?
Sm1 C1 C5 C4 71.5(4) . . . . ?
C2 C1 C5 Sm1 -69.0(3) . . . . ?
C6 C1 C5 Sm1 129.7(5) . . . . ?
C3 C4 C5 C1 -2.1(6) . . . . ?
C14 C4 C5 C1 171.5(4) . . . . ?
Sm1 C4 C5 C1 -69.7(4) . . . . ?
C3 C4 C5 Sm1 67.5(3) . . . . ?
C14 C4 C5 Sm1 -118.8(4) . . . . ?
C2 C1 C6 C8 -86.5(6) . . . . ?
C5 C1 C6 C8 70.7(6) . . . . ?
Sm1 C1 C6 C8 171.5(4) . . . . ?
C2 C1 C6 C7 32.2(7) . . . . ?
C5 C1 C6 C7 -170.5(5) . . . . ?
Sm1 C1 C6 C7 -69.7(6) . . . . ?
C2 C1 C6 C9 155.0(5) . . . . ?
C5 C1 C6 C9 -47.7(7) . . . . ?
Sm1 C1 C6 C9 53.1(6) . . . . ?
C2 C3 C10 C12 -28.1(7) . . . . ?
C4 C3 C10 C12 169.3(6) . . . . ?
Sm1 C3 C10 C12 62.1(6) . . . . ?
C2 C3 C10 C13 -150.5(5) . . . . ?
C4 C3 C10 C13 47.0(8) . . . . ?
Sm1 C3 C10 C13 -60.2(6) . . . . ?
C2 C3 C10 C11 87.7(6) . . . . ?
C4 C3 C10 C11 -74.8(7) . . . . ?
Sm1 C3 C10 C11 178.0(3) . . . . ?
C5 C4 C14 C17 113.8(6) . . . . ?
C3 C4 C14 C17 -74.4(7) . . . . ?
Sm1 C4 C14 C17 25.8(6) . . . . ?
C5 C4 C14 C15 -120.5(6) . . . . ?
C3 C4 C14 C15 51.3(8) . . . . ?
Sm1 C4 C14 C15 151.5(4) . . . . ?
C5 C4 C14 C16 -3.3(7) . . . . ?
C3 C4 C14 C16 168.5(5) . . . . ?
Sm1 C4 C14 C16 -91.3(5) . . . . ?
C22 C18 C19 C20 2.9(6) . . . . ?
C23 C18 C19 C20 -156.7(5) . . . . ?
Sm1 C18 C19 C20 71.6(4) . . . . ?
C22 C18 C19 Sm1 -68.7(3) . . . . ?
C23 C18 C19 Sm1 131.7(5) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
Sm1 C19 C20 C21 71.8(4) . . . . ?
C18 C19 C20 C27 170.7(4) . . . . ?
Sm1 C19 C20 C27 -116.8(4) . . . . ?
C18 C19 C20 Sm1 -72.5(4) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C27 C20 C21 C22 -171.4(5) . . . . ?
Sm1 C20 C21 C22 66.2(4) . . . . ?
C19 C20 C21 C31 160.8(5) . . . . ?
C27 C20 C21 C31 -8.9(10) . . . . ?
Sm1 C20 C21 C31 -131.3(6) . . . . ?
C19 C20 C21 Sm1 -68.0(3) . . . . ?
C27 C20 C21 Sm1 122.4(6) . . . . ?
C19 C18 C22 C21 -4.1(6) . . . . ?
C23 C18 C22 C21 155.8(5) . . . . ?
Sm1 C18 C22 C21 -70.4(4) . . . . ?
C19 C18 C22 Sm1 66.3(3) . . . . ?
C23 C18 C22 Sm1 -133.8(5) . . . . ?
C20 C21 C22 C18 3.7(6) . . . . ?
C31 C21 C22 C18 -161.6(5) . . . . ?
Sm1 C21 C22 C18 69.0(4) . . . . ?
C20 C21 C22 Sm1 -65.3(3) . . . . ?
C31 C21 C22 Sm1 129.4(5) . . . . ?
C19 C18 C23 C24 -44.4(7) . . . . ?
C22 C18 C23 C24 159.8(5) . . . . ?
Sm1 C18 C23 C24 55.5(7) . . . . ?
C19 C18 C23 C26 -169.4(5) . . . . ?
C22 C18 C23 C26 34.7(7) . . . . ?
Sm1 C18 C23 C26 -69.6(6) . . . . ?
C19 C18 C23 C25 74.1(7) . . . . ?
C22 C18 C23 C25 -81.7(7) . . . . ?
Sm1 C18 C23 C25 174.0(4) . . . . ?
C19 C20 C27 C30 -74.8(6) . . . . ?
C21 C20 C27 C30 93.9(7) . . . . ?
Sm1 C20 C27 C30 -161.5(4) . . . . ?
C19 C20 C27 C29 41.9(7) . . . . ?
C21 C20 C27 C29 -149.4(6) . . . . ?
Sm1 C20 C27 C29 -44.8(6) . . . . ?
C19 C20 C27 C28 161.6(5) . . . . ?
C21 C20 C27 C28 -29.7(8) . . . . ?
Sm1 C20 C27 C28 74.9(6) . . . . ?
C22 C21 C31 C32 -126.4(6) . . . . ?
C20 C21 C31 C32 72.9(8) . . . . ?
Sm1 C21 C31 C32 -32.7(8) . . . . ?
C22 C21 C31 C33 -5.5(7) . . . . ?
C20 C21 C31 C33 -166.2(6) . . . . ?
Sm1 C21 C31 C33 88.2(6) . . . . ?
C22 C21 C31 C34 109.9(6) . . . . ?
C20 C21 C31 C34 -50.8(8) . . . . ?
Sm1 C21 C31 C34 -156.4(5) . . . . ?
C46 N1 C35 C36 2.5(8) . . . . ?
Sm1 N1 C35 C36 -176.8(4) . . . . ?
N1 C35 C36 C37 -1.1(9) . . . . ?
C35 C36 C37 C38 -0.4(10) . . . . ?
C36 C37 C38 C39 179.8(6) . . . . ?
C36 C37 C38 C46 0.2(9) . . . . ?
C37 C38 C39 C40 177.3(6) . . . . ?
C46 C38 C39 C40 -3.2(9) . . . . ?
C38 C39 C40 C41 -1.6(9) . . . . ?
C39 C40 C41 C45 5.6(8) . . . . ?
C39 C40 C41 C42 -172.1(5) . . . . ?
C45 C41 C42 C43 26.5(6) . . . . ?
C40 C41 C42 C43 -155.8(5) . . . . ?
C45 C41 C42 C42 -97.0(6) . . . 2_656 ?
C40 C41 C42 C42 80.7(7) . . . 2_656 ?
C41 C42 C43 C44 -27.0(7) . . . . ?
C42 C42 C43 C44 95.4(7) 2_656 . . . ?
C42 C43 C44 N2 9.5(9) . . . . ?
C45 N2 C44 C43 11.3(8) . . . . ?
Sm1 N2 C44 C43 178.4(4) . . . . ?
C44 N2 C45 C41 -11.1(7) . . . . ?
Sm1 N2 C45 C41 -178.8(4) . . . . ?
C44 N2 C45 C46 166.7(4) . . . . ?
Sm1 N2 C45 C46 -1.0(6) . . . . ?
C40 C41 C45 N2 173.1(5) . . . . ?
C42 C41 C45 N2 -9.2(8) . . . . ?
C40 C41 C45 C46 -4.7(7) . . . . ?
C42 C41 C45 C46 173.0(4) . . . . ?
C35 N1 C46 C45 175.3(5) . . . . ?
Sm1 N1 C46 C45 -5.4(6) . . . . ?
C35 N1 C46 C38 -2.6(7) . . . . ?
Sm1 N1 C46 C38 176.8(4) . . . . ?
N2 C45 C46 N1 4.4(7) . . . . ?
C41 C45 C46 N1 -177.7(5) . . . . ?
N2 C45 C46 C38 -177.8(5) . . . . ?
C41 C45 C46 C38 0.2(7) . . . . ?
C39 C38 C46 N1 -178.3(5) . . . . ?
C37 C38 C46 N1 1.3(8) . . . . ?
C39 C38 C46 C45 3.9(8) . . . . ?
C37 C38 C46 C45 -176.5(5) . . . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-4


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnoc204_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1038895'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
#compound 5

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H100 N4 Sm2, 4.5(C4 H8 O)'
_chemical_formula_sum            'C94 H136 N4 O4.50 Sm2'
_chemical_formula_weight         1694.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9726(2)
_cell_length_b                   18.7116(3)
_cell_length_c                   19.7467(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.3117(9)
_cell_angle_gamma                90
_cell_volume                     4053.23(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    12143
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.490
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.936131
_exptl_absorpt_correction_T_max  1.07681
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56778
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11870
_reflns_number_gt                9495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    SHELXT(Sheldrick,2014)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+8.1963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11870
_refine_ls_number_parameters     413
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.22013(2) 0.43292(2) 0.20624(2) 0.02549(6) Uani 1 1 d . . . . .
N1 N 0.2905(3) 0.49312(16) 0.10989(15) 0.0287(6) Uani 1 1 d . . . . .
N2 N 0.3344(3) 0.54403(17) 0.23753(16) 0.0323(6) Uani 1 1 d . . . . .
C1 C 0.3946(3) 0.3334(2) 0.1673(2) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.4353 0.3432 0.1264 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4360(3) 0.3550(2) 0.2326(2) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.3451(4) 0.3309(2) 0.27784(19) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.3461 0.3386 0.3254 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2535(3) 0.29407(19) 0.24086(19) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.1835 0.2722 0.2593 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2834(3) 0.2952(2) 0.17174(19) 0.0321(7) Uani 1 1 d . . . . .
C6 C 0.5617(4) 0.3832(3) 0.2521(3) 0.0515(12) Uani 1 1 d . . . . .
C7 C 0.6444(4) 0.3186(3) 0.2690(3) 0.0578(14) Uani 1 1 d . . . . .
H7A H 0.6511 0.2882 0.2288 0.087 Uiso 1 1 calc R U . . .
H7B H 0.6092 0.2909 0.3058 0.087 Uiso 1 1 calc R U . . .
H7C H 0.7256 0.3356 0.2830 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6183(4) 0.4239(3) 0.1939(4) 0.0705(18) Uani 1 1 d . . . . .
H8A H 0.6266 0.3919 0.1550 0.106 Uiso 1 1 calc R U . . .
H8B H 0.6989 0.4416 0.2082 0.106 Uiso 1 1 calc R U . . .
H8C H 0.5658 0.4643 0.1811 0.106 Uiso 1 1 calc R U . . .
C9 C 0.5591(6) 0.4303(4) 0.3156(4) 0.097(3) Uani 1 1 d . . . . .
H9A H 0.6422 0.4454 0.3279 0.146 Uiso 1 1 calc R U . . .
H9B H 0.5249 0.4031 0.3531 0.146 Uiso 1 1 calc R U . . .
H9C H 0.5085 0.4725 0.3064 0.146 Uiso 1 1 calc R U . . .
C10 C 0.2170(4) 0.2565(2) 0.1136(2) 0.0399(9) Uani 1 1 d . . . . .
C11 C 0.1725(7) 0.3080(4) 0.0597(4) 0.0468(18) Uani 0.623(7) 1 d . U P A 1
H11A H 0.2422 0.3331 0.0407 0.070 Uiso 0.623(7) 1 calc R U P A 1
H11B H 0.1171 0.3428 0.0797 0.070 Uiso 0.623(7) 1 calc R U P A 1
H11C H 0.1291 0.2816 0.0237 0.070 Uiso 0.623(7) 1 calc R U P A 1
C12 C 0.1001(10) 0.2186(5) 0.1410(5) 0.072(3) Uani 0.623(7) 1 d . U P A 1
H12A H 0.0574 0.1939 0.1037 0.109 Uiso 0.623(7) 1 calc R U P A 1
H12B H 0.0460 0.2544 0.1605 0.109 Uiso 0.623(7) 1 calc R U P A 1
H12C H 0.1242 0.1838 0.1759 0.109 Uiso 0.623(7) 1 calc R U P A 1
C13 C 0.3006(10) 0.2020(6) 0.0825(6) 0.077(3) Uani 0.623(7) 1 d . U P A 1
H13A H 0.2560 0.1757 0.0469 0.115 Uiso 0.623(7) 1 calc R U P A 1
H13B H 0.3294 0.1685 0.1175 0.115 Uiso 0.623(7) 1 calc R U P A 1
H13C H 0.3705 0.2264 0.0629 0.115 Uiso 0.623(7) 1 calc R U P A 1
C11A C 0.2959(14) 0.2667(8) 0.0464(6) 0.058(3) Uani 0.377(7) 1 d . U P A 2
H11D H 0.3740 0.2418 0.0521 0.087 Uiso 0.377(7) 1 calc R U P A 2
H11E H 0.3108 0.3177 0.0389 0.087 Uiso 0.377(7) 1 calc R U P A 2
H11F H 0.2509 0.2469 0.0073 0.087 Uiso 0.377(7) 1 calc R U P A 2
C12A C 0.0919(14) 0.2906(9) 0.0994(8) 0.065(4) Uani 0.377(7) 1 d . U P A 2
H12D H 0.0563 0.2706 0.0576 0.097 Uiso 0.377(7) 1 calc R U P A 2
H12E H 0.1013 0.3424 0.0943 0.097 Uiso 0.377(7) 1 calc R U P A 2
H12F H 0.0381 0.2806 0.1372 0.097 Uiso 0.377(7) 1 calc R U P A 2
C13A C 0.2131(17) 0.1778(7) 0.1257(8) 0.064(4) Uani 0.377(7) 1 d . U P A 2
H13D H 0.2961 0.1598 0.1334 0.096 Uiso 0.377(7) 1 calc R U P A 2
H13E H 0.1762 0.1540 0.0860 0.096 Uiso 0.377(7) 1 calc R U P A 2
H13F H 0.1643 0.1679 0.1656 0.096 Uiso 0.377(7) 1 calc R U P A 2
C14 C 0.0421(3) 0.5102(2) 0.27190(19) 0.0346(8) Uani 1 1 d . . . . .
H14 H 0.0698 0.5495 0.2985 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0285(3) 0.4396(2) 0.2958(2) 0.0359(8) Uani 1 1 d . . . . .
C16 C -0.0105(3) 0.3987(2) 0.2397(2) 0.0357(8) Uani 1 1 d . . . . .
H16 H -0.0263 0.3487 0.2402 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0224(3) 0.4435(2) 0.1825(2) 0.0371(9) Uani 1 1 d . . . . .
H17 H -0.0469 0.4290 0.1381 0.045 Uiso 1 1 calc R U . . .
C18 C 0.0085(3) 0.5136(2) 0.20268(19) 0.0336(8) Uani 1 1 d . . . . .
C19 C 0.0325(4) 0.4175(3) 0.3706(2) 0.0440(10) Uani 1 1 d . . . . .
C20 C 0.1426(5) 0.4506(3) 0.4078(2) 0.0606(14) Uani 1 1 d . . . . .
H20A H 0.2177 0.4343 0.3868 0.091 Uiso 1 1 calc R U . . .
H20B H 0.1430 0.4359 0.4555 0.091 Uiso 1 1 calc R U . . .
H20C H 0.1376 0.5028 0.4050 0.091 Uiso 1 1 calc R U . . .
C21 C -0.0836(5) 0.4459(4) 0.4031(3) 0.0668(16) Uani 1 1 d . . . . .
H21A H -0.0827 0.4334 0.4513 0.100 Uiso 1 1 calc R U . . .
H21B H -0.1552 0.4244 0.3806 0.100 Uiso 1 1 calc R U . . .
H21C H -0.0871 0.4980 0.3981 0.100 Uiso 1 1 calc R U . . .
C22 C 0.0363(6) 0.3365(3) 0.3793(3) 0.0647(15) Uani 1 1 d . . . . .
H22A H 0.1132 0.3180 0.3621 0.097 Uiso 1 1 calc R U . . .
H22B H -0.0322 0.3149 0.3540 0.097 Uiso 1 1 calc R U . . .
H22C H 0.0303 0.3246 0.4274 0.097 Uiso 1 1 calc R U . . .
C23 C -0.0147(4) 0.5824(2) 0.1632(2) 0.0418(9) Uani 1 1 d . . . . .
C24 C -0.0066(6) 0.5709(3) 0.0867(2) 0.0629(15) Uani 1 1 d . . . . .
H24A H 0.0786 0.5628 0.0750 0.094 Uiso 1 1 calc R U . . .
H24B H -0.0376 0.6132 0.0628 0.094 Uiso 1 1 calc R U . . .
H24C H -0.0555 0.5291 0.0734 0.094 Uiso 1 1 calc R U . . .
C25 C 0.0734(5) 0.6414(3) 0.1842(3) 0.0618(14) Uani 1 1 d . . . . .
H25A H 0.0652 0.6514 0.2326 0.093 Uiso 1 1 calc R U . . .
H25B H 0.0549 0.6847 0.1580 0.093 Uiso 1 1 calc R U . . .
H25C H 0.1570 0.6261 0.1755 0.093 Uiso 1 1 calc R U . . .
C26 C -0.1450(4) 0.6066(3) 0.1784(3) 0.0561(13) Uani 1 1 d . . . . .
H26A H -0.2030 0.5701 0.1626 0.084 Uiso 1 1 calc R U . . .
H26B H -0.1623 0.6518 0.1550 0.084 Uiso 1 1 calc R U . . .
H26C H -0.1527 0.6133 0.2273 0.084 Uiso 1 1 calc R U . . .
C27 C 0.2595(3) 0.4812(2) 0.04201(19) 0.0337(8) Uani 1 1 d . . . . .
H27 H 0.1855 0.4564 0.0325 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3247(4) 0.5015(2) -0.01067(19) 0.0369(8) Uani 1 1 d . . . . .
H28 H 0.2915 0.4976 -0.0554 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4505(4) 0.5307(2) 0.0007(2) 0.0356(8) Uani 1 1 d . . . . .
H29 H 0.4680 0.5659 -0.0360 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4547(3) 0.5688(2) 0.0678(2) 0.0337(8) Uani 1 1 d . . . . .
C31 C 0.3817(3) 0.54341(19) 0.11956(18) 0.0286(7) Uani 1 1 d . . . . .
C32 C 0.3997(3) 0.57261(18) 0.18609(18) 0.0286(7) Uani 1 1 d . . . . .
C33 C 0.4824(4) 0.6296(2) 0.1976(2) 0.0349(8) Uani 1 1 d . . . . .
C34 C 0.4942(4) 0.6571(2) 0.2642(2) 0.0438(10) Uani 1 1 d . . . . .
H34 H 0.5494 0.6951 0.2737 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4269(4) 0.6292(2) 0.3143(2) 0.0438(10) Uani 1 1 d . . . . .
H35 H 0.4332 0.6478 0.3590 0.053 Uiso 1 1 calc R U . . .
C36 C 0.3473(4) 0.5723(2) 0.2991(2) 0.0404(9) Uani 1 1 d . . . . .
H36 H 0.3003 0.5530 0.3345 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5489(4) 0.6569(2) 0.1429(2) 0.0449(10) Uani 1 1 d . . . . .
H37 H 0.6028 0.6961 0.1495 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5347(4) 0.6262(2) 0.0805(2) 0.0438(10) Uani 1 1 d . . . . .
H38 H 0.5808 0.6444 0.0442 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.356(3) . ?
Sm1 N2 2.498(3) . ?
Sm1 C17 2.699(4) . ?
Sm1 C16 2.707(4) . ?
Sm1 C4 2.709(4) . ?
Sm1 C3 2.726(4) . ?
Sm1 C5 2.759(4) . ?
Sm1 C18 2.769(4) . ?
Sm1 C14 2.775(4) . ?
Sm1 C15 2.782(4) . ?
Sm1 C1 2.790(4) . ?
Sm1 C2 2.821(4) . ?
N1 C31 1.384(4) . ?
N1 C27 1.394(5) . ?
N2 C36 1.329(5) . ?
N2 C32 1.365(5) . ?
C1 C2 1.416(6) . ?
C1 C5 1.419(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.427(6) . ?
C2 C6 1.518(6) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(5) . ?
C4 H4 0.9500 . ?
C5 C10 1.528(5) . ?
C6 C8 1.524(8) . ?
C6 C9 1.533(8) . ?
C6 C7 1.543(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13A 1.492(13) . ?
C10 C11 1.509(8) . ?
C10 C13 1.512(10) . ?
C10 C12A 1.534(15) . ?
C10 C12 1.573(10) . ?
C10 C11A 1.613(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 C18 1.409(5) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(6) . ?
C15 C19 1.534(6) . ?
C16 C17 1.410(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(6) . ?
C17 H17 0.9500 . ?
C18 C23 1.524(6) . ?
C19 C22 1.526(7) . ?
C19 C20 1.530(7) . ?
C19 C21 1.534(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.518(7) . ?
C23 C24 1.530(6) . ?
C23 C26 1.535(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.332(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.497(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.504(5) . ?
C29 C29 1.581(8) 3_665 ?
C29 H29 1.0000 . ?
C30 C31 1.397(5) . ?
C30 C38 1.406(6) . ?
C31 C32 1.433(5) . ?
C32 C33 1.415(5) . ?
C33 C37 1.413(6) . ?
C33 C34 1.415(6) . ?
C34 C35 1.353(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.365(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 N2 68.29(10) . . ?
N1 Sm1 C17 99.48(12) . . ?
N2 Sm1 C17 118.00(12) . . ?
N1 Sm1 C16 129.47(11) . . ?
N2 Sm1 C16 127.12(12) . . ?
C17 Sm1 C16 30.25(13) . . ?
N1 Sm1 C4 128.13(11) . . ?
N2 Sm1 C4 132.19(11) . . ?
C17 Sm1 C4 103.94(12) . . ?
C16 Sm1 C4 80.38(12) . . ?
N1 Sm1 C3 125.68(11) . . ?
N2 Sm1 C3 102.16(11) . . ?
C17 Sm1 C3 128.58(13) . . ?
C16 Sm1 C3 99.76(13) . . ?
C4 Sm1 C3 30.06(12) . . ?
N1 Sm1 C5 99.11(11) . . ?
N2 Sm1 C5 135.30(11) . . ?
C17 Sm1 C5 106.15(12) . . ?
C16 Sm1 C5 94.64(12) . . ?
C4 Sm1 C5 29.90(11) . . ?
C3 Sm1 C5 49.28(11) . . ?
N1 Sm1 C18 90.50(11) . . ?
N2 Sm1 C18 88.18(11) . . ?
C17 Sm1 C18 29.87(12) . . ?
C16 Sm1 C18 49.26(12) . . ?
C4 Sm1 C18 129.61(12) . . ?
C3 Sm1 C18 143.74(12) . . ?
C5 Sm1 C18 135.96(11) . . ?
N1 Sm1 C14 112.05(11) . . ?
N2 Sm1 C14 78.80(11) . . ?
C17 Sm1 C14 48.80(12) . . ?
C16 Sm1 C14 48.50(12) . . ?
C4 Sm1 C14 118.29(12) . . ?
C3 Sm1 C14 118.24(12) . . ?
C5 Sm1 C14 141.79(12) . . ?
C18 Sm1 C14 29.44(11) . . ?
N1 Sm1 C15 139.33(11) . . ?
N2 Sm1 C15 100.83(11) . . ?
C17 Sm1 C15 49.48(12) . . ?
C16 Sm1 C15 29.63(12) . . ?
C4 Sm1 C15 88.98(12) . . ?
C3 Sm1 C15 94.60(12) . . ?
C5 Sm1 C15 113.40(12) . . ?
C18 Sm1 C15 49.15(12) . . ?
C14 Sm1 C15 29.43(12) . . ?
N1 Sm1 C1 81.77(11) . . ?
N2 Sm1 C1 106.24(11) . . ?
C17 Sm1 C1 132.91(12) . . ?
C16 Sm1 C1 124.07(12) . . ?
C4 Sm1 C1 48.73(11) . . ?
C3 Sm1 C1 48.40(12) . . ?
C5 Sm1 C1 29.62(11) . . ?
C18 Sm1 C1 159.51(12) . . ?
C14 Sm1 C1 166.09(12) . . ?
C15 Sm1 C1 137.60(12) . . ?
N1 Sm1 C2 96.14(11) . . ?
N2 Sm1 C2 88.28(11) . . ?
C17 Sm1 C2 152.95(12) . . ?
C16 Sm1 C2 128.20(12) . . ?
C4 Sm1 C2 49.42(11) . . ?
C3 Sm1 C2 29.76(12) . . ?
C5 Sm1 C2 49.25(11) . . ?
C18 Sm1 C2 170.73(12) . . ?
C14 Sm1 C2 141.29(12) . . ?
C15 Sm1 C2 123.36(12) . . ?
C1 Sm1 C2 29.23(12) . . ?
C31 N1 C27 113.7(3) . . ?
C31 N1 Sm1 117.6(2) . . ?
C27 N1 Sm1 128.5(2) . . ?
C36 N2 C32 118.5(3) . . ?
C36 N2 Sm1 126.8(3) . . ?
C32 N2 Sm1 114.3(2) . . ?
C2 C1 C5 110.2(3) . . ?
C2 C1 Sm1 76.6(2) . . ?
C5 C1 Sm1 74.0(2) . . ?
C2 C1 H1 124.9 . . ?
C5 C1 H1 124.9 . . ?
Sm1 C1 H1 116.4 . . ?
C1 C2 C3 105.4(3) . . ?
C1 C2 C6 127.0(4) . . ?
C3 C2 C6 126.5(4) . . ?
C1 C2 Sm1 74.2(2) . . ?
C3 C2 Sm1 71.4(2) . . ?
C6 C2 Sm1 128.4(3) . . ?
C4 C3 C2 109.3(3) . . ?
C4 C3 Sm1 74.3(2) . . ?
C2 C3 Sm1 78.8(2) . . ?
C4 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
Sm1 C3 H3 113.7 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Sm1 75.6(2) . . ?
C5 C4 Sm1 77.0(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Sm1 C4 H4 113.8 . . ?
C4 C5 C1 106.7(3) . . ?
C4 C5 C10 127.0(4) . . ?
C1 C5 C10 126.1(4) . . ?
C4 C5 Sm1 73.1(2) . . ?
C1 C5 Sm1 76.4(2) . . ?
C10 C5 Sm1 120.6(2) . . ?
C2 C6 C8 111.4(4) . . ?
C2 C6 C9 112.0(4) . . ?
C8 C6 C9 110.2(5) . . ?
C2 C6 C7 108.0(4) . . ?
C8 C6 C7 107.8(4) . . ?
C9 C6 C7 107.3(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 109.5(6) . . ?
C13A C10 C5 111.2(6) . . ?
C11 C10 C5 111.6(4) . . ?
C13 C10 C5 110.0(5) . . ?
C13A C10 C12A 114.2(10) . . ?
C5 C10 C12A 110.5(6) . . ?
C11 C10 C12 106.1(6) . . ?
C13 C10 C12 110.0(7) . . ?
C5 C10 C12 109.5(4) . . ?
C13A C10 C11A 105.5(9) . . ?
C5 C10 C11A 107.8(6) . . ?
C12A C10 C11A 107.2(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C18 C14 C15 109.9(4) . . ?
C18 C14 Sm1 75.1(2) . . ?
C15 C14 Sm1 75.5(2) . . ?
C18 C14 H14 125.1 . . ?
C15 C14 H14 125.1 . . ?
Sm1 C14 H14 116.2 . . ?
C16 C15 C14 106.2(4) . . ?
C16 C15 C19 127.9(4) . . ?
C14 C15 C19 125.0(4) . . ?
C16 C15 Sm1 72.2(2) . . ?
C14 C15 Sm1 75.0(2) . . ?
C19 C15 Sm1 126.5(3) . . ?
C15 C16 C17 109.2(4) . . ?
C15 C16 Sm1 78.1(2) . . ?
C17 C16 Sm1 74.5(2) . . ?
C15 C16 H16 125.4 . . ?
C17 C16 H16 125.4 . . ?
Sm1 C16 H16 114.0 . . ?
C16 C17 C18 108.0(3) . . ?
C16 C17 Sm1 75.2(2) . . ?
C18 C17 Sm1 77.8(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Sm1 C17 H17 113.4 . . ?
C14 C18 C17 106.7(4) . . ?
C14 C18 C23 124.9(4) . . ?
C17 C18 C23 127.2(4) . . ?
C14 C18 Sm1 75.5(2) . . ?
C17 C18 Sm1 72.3(2) . . ?
C23 C18 Sm1 127.2(3) . . ?
C22 C19 C20 109.2(4) . . ?
C22 C19 C15 112.1(4) . . ?
C20 C19 C15 111.0(4) . . ?
C22 C19 C21 108.5(4) . . ?
C20 C19 C21 108.3(4) . . ?
C15 C19 C21 107.7(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C18 112.1(4) . . ?
C25 C23 C24 108.7(4) . . ?
C18 C23 C24 111.9(4) . . ?
C25 C23 C26 108.8(4) . . ?
C18 C23 C26 107.1(4) . . ?
C24 C23 C26 108.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N1 125.5(4) . . ?
C28 C27 H27 117.2 . . ?
N1 C27 H27 117.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 108.3(3) . . ?
C28 C29 C29 111.3(4) . 3_665 ?
C30 C29 C29 110.6(4) . 3_665 ?
C28 C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
C29 C29 H29 108.8 3_665 . ?
C31 C30 C38 119.6(4) . . ?
C31 C30 C29 118.5(3) . . ?
C38 C30 C29 121.8(3) . . ?
N1 C31 C30 123.7(3) . . ?
N1 C31 C32 118.0(3) . . ?
C30 C31 C32 118.2(3) . . ?
N2 C32 C33 121.4(3) . . ?
N2 C32 C31 118.0(3) . . ?
C33 C32 C31 120.6(3) . . ?
C37 C33 C34 122.8(4) . . ?
C37 C33 C32 119.3(4) . . ?
C34 C33 C32 117.9(4) . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N2 C36 C35 123.3(4) . . ?
N2 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C33 119.2(4) . . ?
C38 C37 H37 120.4 . . ?
C33 C37 H37 120.4 . . ?
C37 C38 C30 122.7(4) . . ?
C37 C38 H38 118.6 . . ?
C30 C38 H38 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.9(4) . . . . ?
Sm1 C1 C2 C3 65.1(3) . . . . ?
C5 C1 C2 C6 166.5(4) . . . . ?
Sm1 C1 C2 C6 -126.5(4) . . . . ?
C5 C1 C2 Sm1 -67.0(3) . . . . ?
C1 C2 C3 C4 1.8(4) . . . . ?
C6 C2 C3 C4 -166.7(4) . . . . ?
Sm1 C2 C3 C4 68.8(3) . . . . ?
C1 C2 C3 Sm1 -67.0(3) . . . . ?
C6 C2 C3 Sm1 124.5(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
Sm1 C3 C4 C5 70.8(3) . . . . ?
C2 C3 C4 Sm1 -71.8(3) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
Sm1 C4 C5 C1 69.7(3) . . . . ?
C3 C4 C5 C10 174.2(4) . . . . ?
Sm1 C4 C5 C10 -116.0(4) . . . . ?
C3 C4 C5 Sm1 -69.8(3) . . . . ?
C2 C1 C5 C4 1.3(4) . . . . ?
Sm1 C1 C5 C4 -67.4(2) . . . . ?
C2 C1 C5 C10 -173.1(4) . . . . ?
Sm1 C1 C5 C10 118.2(4) . . . . ?
C2 C1 C5 Sm1 68.7(3) . . . . ?
C1 C2 C6 C8 31.0(6) . . . . ?
C3 C2 C6 C8 -163.0(4) . . . . ?
Sm1 C2 C6 C8 -68.3(5) . . . . ?
C1 C2 C6 C9 154.9(5) . . . . ?
C3 C2 C6 C9 -39.1(6) . . . . ?
Sm1 C2 C6 C9 55.6(6) . . . . ?
C1 C2 C6 C7 -87.2(5) . . . . ?
C3 C2 C6 C7 78.8(6) . . . . ?
Sm1 C2 C6 C7 173.5(3) . . . . ?
C4 C5 C10 C13A -57.9(10) . . . . ?
C1 C5 C10 C13A 115.4(9) . . . . ?
Sm1 C5 C10 C13A -149.3(9) . . . . ?
C4 C5 C10 C11 121.8(5) . . . . ?
C1 C5 C10 C11 -65.0(6) . . . . ?
Sm1 C5 C10 C11 30.4(5) . . . . ?
C4 C5 C10 C13 -116.5(7) . . . . ?
C1 C5 C10 C13 56.8(7) . . . . ?
Sm1 C5 C10 C13 152.2(6) . . . . ?
C4 C5 C10 C12A 70.1(9) . . . . ?
C1 C5 C10 C12A -116.7(8) . . . . ?
Sm1 C5 C10 C12A -21.3(8) . . . . ?
C4 C5 C10 C12 4.6(7) . . . . ?
C1 C5 C10 C12 177.8(5) . . . . ?
Sm1 C5 C10 C12 -86.8(5) . . . . ?
C4 C5 C10 C11A -173.1(7) . . . . ?
C1 C5 C10 C11A 0.2(8) . . . . ?
Sm1 C5 C10 C11A 95.5(7) . . . . ?
C18 C14 C15 C16 1.9(4) . . . . ?
Sm1 C14 C15 C16 -66.0(3) . . . . ?
C18 C14 C15 C19 -167.8(4) . . . . ?
Sm1 C14 C15 C19 124.4(4) . . . . ?
C18 C14 C15 Sm1 67.9(3) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C19 C15 C16 C17 168.3(4) . . . . ?
Sm1 C15 C16 C17 -68.8(3) . . . . ?
C14 C15 C16 Sm1 68.0(3) . . . . ?
C19 C15 C16 Sm1 -122.8(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
Sm1 C16 C17 C18 -71.6(3) . . . . ?
C15 C16 C17 Sm1 71.2(3) . . . . ?
C15 C14 C18 C17 -2.1(4) . . . . ?
Sm1 C14 C18 C17 66.1(3) . . . . ?
C15 C14 C18 C23 166.3(4) . . . . ?
Sm1 C14 C18 C23 -125.5(4) . . . . ?
C15 C14 C18 Sm1 -68.2(3) . . . . ?
C16 C17 C18 C14 1.5(4) . . . . ?
Sm1 C17 C18 C14 -68.3(3) . . . . ?
C16 C17 C18 C23 -166.5(4) . . . . ?
Sm1 C17 C18 C23 123.6(4) . . . . ?
C16 C17 C18 Sm1 69.8(3) . . . . ?
C16 C15 C19 C22 22.3(6) . . . . ?
C14 C15 C19 C22 -170.4(4) . . . . ?
Sm1 C15 C19 C22 -73.2(5) . . . . ?
C16 C15 C19 C20 144.7(4) . . . . ?
C14 C15 C19 C20 -48.0(6) . . . . ?
Sm1 C15 C19 C20 49.2(5) . . . . ?
C16 C15 C19 C21 -97.0(5) . . . . ?
C14 C15 C19 C21 70.4(5) . . . . ?
Sm1 C15 C19 C21 167.6(3) . . . . ?
C14 C18 C23 C25 38.2(6) . . . . ?
C17 C18 C23 C25 -155.8(4) . . . . ?
Sm1 C18 C23 C25 -60.3(5) . . . . ?
C14 C18 C23 C24 160.6(4) . . . . ?
C17 C18 C23 C24 -33.4(6) . . . . ?
Sm1 C18 C23 C24 62.2(5) . . . . ?
C14 C18 C23 C26 -81.1(5) . . . . ?
C17 C18 C23 C26 84.9(5) . . . . ?
Sm1 C18 C23 C26 -179.6(3) . . . . ?
C31 N1 C27 C28 14.7(5) . . . . ?
Sm1 N1 C27 C28 -159.8(3) . . . . ?
N1 C27 C28 C29 9.3(6) . . . . ?
C27 C28 C29 C30 -31.5(5) . . . . ?
C27 C28 C29 C29 90.4(5) . . . 3_665 ?
C28 C29 C30 C31 32.1(5) . . . . ?
C29 C29 C30 C31 -90.2(5) 3_665 . . . ?
C28 C29 C30 C38 -151.5(4) . . . . ?
C29 C29 C30 C38 86.2(5) 3_665 . . . ?
C27 N1 C31 C30 -13.2(5) . . . . ?
Sm1 N1 C31 C30 161.9(3) . . . . ?
C27 N1 C31 C32 164.9(3) . . . . ?
Sm1 N1 C31 C32 -20.0(4) . . . . ?
C38 C30 C31 N1 172.1(4) . . . . ?
C29 C30 C31 N1 -11.4(6) . . . . ?
C38 C30 C31 C32 -6.0(5) . . . . ?
C29 C30 C31 C32 170.5(3) . . . . ?
C36 N2 C32 C33 1.9(5) . . . . ?
Sm1 N2 C32 C33 -171.2(3) . . . . ?
C36 N2 C32 C31 -177.7(4) . . . . ?
Sm1 N2 C32 C31 9.1(4) . . . . ?
N1 C31 C32 N2 6.5(5) . . . . ?
C30 C31 C32 N2 -175.3(3) . . . . ?
N1 C31 C32 C33 -173.2(3) . . . . ?
C30 C31 C32 C33 5.0(5) . . . . ?
N2 C32 C33 C37 179.3(4) . . . . ?
C31 C32 C33 C37 -1.0(6) . . . . ?
N2 C32 C33 C34 -1.0(6) . . . . ?
C31 C32 C33 C34 178.7(4) . . . . ?
C37 C33 C34 C35 179.2(4) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C32 N2 C36 C35 -1.4(6) . . . . ?
Sm1 N2 C36 C35 170.8(3) . . . . ?
C34 C35 C36 N2 0.0(7) . . . . ?
C34 C33 C37 C38 178.3(4) . . . . ?
C32 C33 C37 C38 -2.0(6) . . . . ?
C33 C37 C38 C30 1.0(7) . . . . ?
C31 C30 C38 C37 3.1(7) . . . . ?
C29 C30 C38 C37 -173.2(4) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.111

_shelxl_version_number           2014/6


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnoc172_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1038896'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
#compound 7

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H132 N4 Tm2, 3(C7H8)'
_chemical_formula_sum            'C113 H156 N4 Tm2'
_chemical_formula_weight         1908.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.148(1)
_cell_length_b                   12.286(1)
_cell_length_c                   20.481(1)
_cell_angle_alpha                87.531(1)
_cell_angle_beta                 88.273(1)
_cell_angle_gamma                84.590(1)
_cell_volume                     2538.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    14534
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       needle
_exptl_crystal_colour            'brownish purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.783
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889585
_exptl_absorpt_correction_T_max  1.10186
_exptl_absorpt_process_details   DENZO/SCALEPACK

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56322
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         30.092
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14831
_reflns_number_gt                12223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+7.7584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14831
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.69077(2) 0.05308(2) 0.24393(2) 0.02659(7) Uani 1 1 d . . . . .
N1 N 0.8684(4) -0.0127(4) 0.3136(2) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.6065(4) 0.0040(4) 0.3446(2) 0.0279(8) Uani 1 1 d . . . . .
C1 C 0.5320(5) -0.0331(5) 0.1627(3) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.5521(6) -0.1116(5) 0.2140(2) 0.0337(11) Uani 1 1 d . . . . .
H2 H 0.4862 -0.1273 0.2461 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6810(6) -0.1643(5) 0.2123(3) 0.0355(11) Uani 1 1 d . . . . .
C4 C 0.7474(5) -0.1147(4) 0.1564(3) 0.0331(11) Uani 1 1 d . . . . .
C5 C 0.6558(5) -0.0343(4) 0.1286(2) 0.0303(10) Uani 1 1 d . . . . .
H5 H 0.6742 0.0127 0.0921 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3994(5) 0.0084(5) 0.1331(3) 0.0381(12) Uani 1 1 d . . . . .
C7 C 0.2872(6) 0.0107(7) 0.1838(3) 0.0525(17) Uani 1 1 d . . . . .
H7A H 0.2790 -0.0636 0.2018 0.079 Uiso 1 1 calc R U . . .
H7B H 0.2042 0.0390 0.1632 0.079 Uiso 1 1 calc R U . . .
H7C H 0.3058 0.0581 0.2190 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3715(6) -0.0747(6) 0.0815(3) 0.0480(15) Uani 1 1 d . . . . .
H8A H 0.4362 -0.0710 0.0452 0.072 Uiso 1 1 calc R U . . .
H8B H 0.2820 -0.0568 0.0651 0.072 Uiso 1 1 calc R U . . .
H8C H 0.3786 -0.1487 0.1017 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4006(7) 0.1215(6) 0.0987(3) 0.0496(16) Uani 1 1 d . . . . .
H9A H 0.4097 0.1765 0.1311 0.074 Uiso 1 1 calc R U . . .
H9B H 0.3176 0.1394 0.0756 0.074 Uiso 1 1 calc R U . . .
H9C H 0.4753 0.1210 0.0672 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7135(7) -0.2700(5) 0.2536(3) 0.0457(15) Uani 1 1 d . . . . .
C11 C 0.6925(11) -0.3675(6) 0.2126(4) 0.0747(15) Uani 1 1 d . . . . .
H11A H 0.7129 -0.4356 0.2385 0.112 Uiso 1 1 calc R U . . .
H11B H 0.7509 -0.3668 0.1736 0.112 Uiso 1 1 calc R U . . .
H11C H 0.6001 -0.3625 0.1993 0.112 Uiso 1 1 calc R U . . .
C12 C 0.6248(11) -0.2786(6) 0.3131(4) 0.0747(15) Uani 1 1 d . . . . .
H12A H 0.5324 -0.2733 0.2999 0.112 Uiso 1 1 calc R U . . .
H12B H 0.6373 -0.2189 0.3420 0.112 Uiso 1 1 calc R U . . .
H12C H 0.6468 -0.3490 0.3364 0.112 Uiso 1 1 calc R U . . .
C13 C 0.8601(11) -0.2908(6) 0.2760(4) 0.0747(15) Uani 1 1 d . . . . .
H13A H 0.8768 -0.2369 0.3080 0.112 Uiso 1 1 calc R U . . .
H13B H 0.9203 -0.2838 0.2381 0.112 Uiso 1 1 calc R U . . .
H13C H 0.8749 -0.3646 0.2961 0.112 Uiso 1 1 calc R U . . .
C14 C 0.8791(6) -0.1500(5) 0.1192(3) 0.0420(13) Uani 1 1 d . . . . .
C15 C 0.8956(12) -0.2684(10) 0.0964(6) 0.046(3) Uani 0.6 1 d . . P A 1
H15A H 0.9660 -0.2756 0.0627 0.069 Uiso 0.6 1 calc R U P A 1
H15B H 0.8122 -0.2864 0.0784 0.069 Uiso 0.6 1 calc R U P A 1
H15C H 0.9189 -0.3185 0.1337 0.069 Uiso 0.6 1 calc R U P A 1
C16 C 0.8829(10) -0.0806(9) 0.0490(5) 0.040(2) Uani 0.6 1 d . . P A 1
H16A H 0.8798 -0.0023 0.0568 0.060 Uiso 0.6 1 calc R U P A 1
H16B H 0.8064 -0.0945 0.0235 0.060 Uiso 0.6 1 calc R U P A 1
H16C H 0.9647 -0.1036 0.0246 0.060 Uiso 0.6 1 calc R U P A 1
C17 C 1.0027(10) -0.1216(10) 0.1509(5) 0.046(2) Uani 0.6 1 d . . P A 1
H17A H 1.0000 -0.0420 0.1539 0.070 Uiso 0.6 1 calc R U P A 1
H17B H 1.0805 -0.1480 0.1246 0.070 Uiso 0.6 1 calc R U P A 1
H17C H 1.0080 -0.1563 0.1948 0.070 Uiso 0.6 1 calc R U P A 1
C15A C 0.838(2) -0.2288(19) 0.0707(10) 0.058(5) Uani 0.4 1 d . . P A 2
H15D H 0.7732 -0.1905 0.0412 0.087 Uiso 0.4 1 calc R U P A 2
H15E H 0.7986 -0.2894 0.0942 0.087 Uiso 0.4 1 calc R U P A 2
H15F H 0.9161 -0.2575 0.0452 0.087 Uiso 0.4 1 calc R U P A 2
C16A C 0.9392(17) -0.0566(18) 0.0922(10) 0.064(6) Uani 0.4 1 d . . P A 2
H16D H 1.0190 -0.0809 0.0667 0.096 Uiso 0.4 1 calc R U P A 2
H16E H 0.9630 -0.0117 0.1276 0.096 Uiso 0.4 1 calc R U P A 2
H16F H 0.8765 -0.0132 0.0636 0.096 Uiso 0.4 1 calc R U P A 2
C17A C 0.9850(16) -0.2223(14) 0.1658(11) 0.055(4) Uani 0.4 1 d . . P A 2
H17D H 1.0679 -0.2395 0.1410 0.082 Uiso 0.4 1 calc R U P A 2
H17E H 0.9484 -0.2904 0.1807 0.082 Uiso 0.4 1 calc R U P A 2
H17F H 1.0024 -0.1804 0.2038 0.082 Uiso 0.4 1 calc R U P A 2
C18 C 0.7636(5) 0.2368(4) 0.1795(3) 0.0322(10) Uani 1 1 d . . . . .
C19 C 0.6296(6) 0.2556(4) 0.2013(3) 0.0320(10) Uani 1 1 d . . . . .
H19 H 0.5555 0.2609 0.1737 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6218(6) 0.2654(4) 0.2702(3) 0.0350(11) Uani 1 1 d . . . . .
C21 C 0.7548(6) 0.2482(4) 0.2932(3) 0.0355(12) Uani 1 1 d . . . . .
C22 C 0.8372(6) 0.2269(5) 0.2372(3) 0.0343(11) Uani 1 1 d . . . . .
H22 H 0.9301 0.2084 0.2384 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8206(7) 0.2684(5) 0.1127(3) 0.0415(13) Uani 1 1 d . . . . .
C24 C 0.7380(8) 0.2370(6) 0.0560(3) 0.0520(17) Uani 1 1 d . . . . .
H24A H 0.7405 0.1571 0.0552 0.078 Uiso 1 1 calc R U . . .
H24B H 0.7745 0.2656 0.0146 0.078 Uiso 1 1 calc R U . . .
H24C H 0.6461 0.2682 0.0620 0.078 Uiso 1 1 calc R U . . .
C25 C 0.8163(9) 0.3930(5) 0.1102(3) 0.0550(18) Uani 1 1 d . . . . .
H25A H 0.8595 0.4179 0.0695 0.083 Uiso 1 1 calc R U . . .
H25B H 0.8628 0.4166 0.1476 0.083 Uiso 1 1 calc R U . . .
H25C H 0.7240 0.4246 0.1119 0.083 Uiso 1 1 calc R U . . .
C26 C 0.9662(8) 0.2222(7) 0.1032(4) 0.062(2) Uani 1 1 d . . . . .
H26A H 0.9729 0.1423 0.1090 0.093 Uiso 1 1 calc R U . . .
H26B H 1.0204 0.2524 0.1356 0.093 Uiso 1 1 calc R U . . .
H26C H 0.9979 0.2425 0.0591 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4889(7) 0.3080(5) 0.3018(3) 0.0422(13) Uani 1 1 d . . . . .
C28 C 0.4739(9) 0.2839(6) 0.3756(3) 0.0569(19) Uani 1 1 d . . . . .
H28A H 0.3831 0.3071 0.3902 0.085 Uiso 1 1 calc R U . . .
H28B H 0.5361 0.3239 0.3987 0.085 Uiso 1 1 calc R U . . .
H28C H 0.4928 0.2052 0.3850 0.085 Uiso 1 1 calc R U . . .
C29 C 0.3758(7) 0.2567(6) 0.2698(4) 0.0529(16) Uani 1 1 d . . . . .
H29A H 0.2918 0.2791 0.2925 0.079 Uiso 1 1 calc R U . . .
H29B H 0.3924 0.1768 0.2729 0.079 Uiso 1 1 calc R U . . .
H29C H 0.3711 0.2814 0.2238 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4664(8) 0.4332(5) 0.2887(4) 0.0557(18) Uani 1 1 d . . . . .
H30A H 0.4736 0.4499 0.2415 0.084 Uiso 1 1 calc R U . . .
H30B H 0.5333 0.4692 0.3111 0.084 Uiso 1 1 calc R U . . .
H30C H 0.3779 0.4599 0.3050 0.084 Uiso 1 1 calc R U . . .
C31 C 0.8181(8) 0.2769(5) 0.3575(3) 0.0465(15) Uani 1 1 d . . . . .
C32 C 0.7824(8) 0.2111(6) 0.4195(3) 0.0525(17) Uani 1 1 d . . . . .
H32A H 0.8349 0.1399 0.4204 0.079 Uiso 1 1 calc R U . . .
H32B H 0.6880 0.2001 0.4198 0.079 Uiso 1 1 calc R U . . .
H32C H 0.8015 0.2511 0.4579 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9709(8) 0.2625(6) 0.3513(3) 0.0558(18) Uani 1 1 d . . . . .
H33A H 1.0088 0.2847 0.3915 0.084 Uiso 1 1 calc R U . . .
H33B H 1.0005 0.3081 0.3142 0.084 Uiso 1 1 calc R U . . .
H33C H 1.0004 0.1855 0.3441 0.084 Uiso 1 1 calc R U . . .
C34 C 0.7828(8) 0.3998(5) 0.3671(3) 0.0538(18) Uani 1 1 d . . . . .
H34A H 0.6877 0.4135 0.3768 0.081 Uiso 1 1 calc R U . . .
H34B H 0.8055 0.4413 0.3270 0.081 Uiso 1 1 calc R U . . .
H34C H 0.8327 0.4229 0.4034 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9972(5) -0.0179(5) 0.2980(3) 0.0351(11) Uani 1 1 d . . . . .
H35 H 1.0232 0.0080 0.2557 0.042 Uiso 1 1 calc R U . . .
C36 C 1.0962(6) -0.0597(5) 0.3409(3) 0.0401(13) Uani 1 1 d . . . . .
H36 H 1.1869 -0.0611 0.3278 0.048 Uiso 1 1 calc R U . . .
C37 C 1.0609(5) -0.0981(5) 0.4016(3) 0.0415(13) Uani 1 1 d . . . . .
H37 H 1.1267 -0.1284 0.4309 0.050 Uiso 1 1 calc R U . . .
C38 C 0.9260(5) -0.0925(5) 0.4207(3) 0.0337(11) Uani 1 1 d . . . . .
C39 C 0.8818(6) -0.1310(5) 0.4828(3) 0.0409(13) Uani 1 1 d . . . . .
H39 H 0.9439 -0.1634 0.5134 0.049 Uiso 1 1 calc R U . . .
C40 C 0.7502(6) -0.1216(5) 0.4988(2) 0.0374(12) Uani 1 1 d . . . . .
H40 H 0.7220 -0.1495 0.5404 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6537(5) -0.0718(5) 0.4558(2) 0.0305(10) Uani 1 1 d . . . . .
C42 C 0.5114(5) -0.0519(4) 0.4782(2) 0.0306(10) Uani 1 1 d . . . . .
H42 H 0.4887 -0.1171 0.5057 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4266(5) -0.0440(5) 0.4190(2) 0.0327(11) Uani 1 1 d . . . . .
H43 H 0.3377 -0.0623 0.4231 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4748(5) -0.0117(4) 0.3607(2) 0.0297(10) Uani 1 1 d . . . . .
H44 H 0.4132 0.0021 0.3266 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6937(5) -0.0359(4) 0.3925(2) 0.0276(9) Uani 1 1 d . . . . .
C46 C 0.8315(5) -0.0469(4) 0.3758(2) 0.0290(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 N2 2.288(4) . ?
Tm1 N1 2.391(4) . ?
Tm1 C19 2.625(5) . ?
Tm1 C1 2.668(5) . ?
Tm1 C2 2.673(5) . ?
Tm1 C5 2.683(5) . ?
Tm1 C20 2.709(6) . ?
Tm1 C22 2.711(5) . ?
Tm1 C18 2.717(5) . ?
Tm1 C21 2.780(5) . ?
Tm1 C3 2.787(6) . ?
Tm1 C4 2.798(5) . ?
N1 C35 1.332(7) . ?
N1 C46 1.377(6) . ?
N2 C45 1.384(6) . ?
N2 C44 1.395(6) . ?
C1 C2 1.402(8) . ?
C1 C5 1.417(7) . ?
C1 C6 1.527(8) . ?
C2 C3 1.404(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.452(8) . ?
C3 C10 1.534(8) . ?
C4 C5 1.406(8) . ?
C4 C14 1.553(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(8) . ?
C6 C9 1.532(9) . ?
C6 C8 1.551(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.499(12) . ?
C10 C11 1.527(10) . ?
C10 C13 1.564(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16A 1.43(2) . ?
C14 C17 1.505(12) . ?
C14 C15A 1.51(2) . ?
C14 C15 1.539(13) . ?
C14 C17A 1.632(19) . ?
C14 C16 1.641(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 C22 1.413(7) . ?
C18 C19 1.420(7) . ?
C18 C23 1.519(7) . ?
C19 C20 1.420(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(8) . ?
C20 C27 1.535(8) . ?
C21 C22 1.416(8) . ?
C21 C31 1.551(8) . ?
C22 H22 0.9500 . ?
C23 C25 1.527(9) . ?
C23 C24 1.536(9) . ?
C23 C26 1.542(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(9) . ?
C27 C29 1.537(10) . ?
C27 C30 1.547(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(9) . ?
C31 C34 1.538(9) . ?
C31 C33 1.546(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(8) . ?
C37 H37 0.9500 . ?
C38 C46 1.410(7) . ?
C38 C39 1.413(8) . ?
C39 C40 1.361(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.415(7) . ?
C40 H40 0.9500 . ?
C41 C45 1.410(7) . ?
C41 C42 1.504(7) . ?
C42 C43 1.503(7) . ?
C42 C42 1.584(11) 2_656 ?
C42 H42 1.0000 . ?
C43 C44 1.336(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.425(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Tm1 N1 70.61(14) . . ?
N2 Tm1 C19 116.78(16) . . ?
N1 Tm1 C19 127.20(16) . . ?
N2 Tm1 C1 102.75(15) . . ?
N1 Tm1 C1 136.73(16) . . ?
C19 Tm1 C1 94.60(17) . . ?
N2 Tm1 C2 79.00(15) . . ?
N1 Tm1 C2 110.23(16) . . ?
C19 Tm1 C2 122.57(17) . . ?
C1 Tm1 C2 30.43(17) . . ?
N2 Tm1 C5 128.37(15) . . ?
N1 Tm1 C5 122.27(15) . . ?
C19 Tm1 C5 94.63(16) . . ?
C1 Tm1 C5 30.71(15) . . ?
C2 Tm1 C5 49.36(15) . . ?
N2 Tm1 C20 88.84(16) . . ?
N1 Tm1 C20 107.66(16) . . ?
C19 Tm1 C20 30.83(15) . . ?
C1 Tm1 C20 115.03(18) . . ?
C2 Tm1 C20 133.24(18) . . ?
C5 Tm1 C20 124.19(16) . . ?
N2 Tm1 C22 116.93(16) . . ?
N1 Tm1 C22 79.34(16) . . ?
C19 Tm1 C22 49.70(17) . . ?
C1 Tm1 C22 134.99(17) . . ?
C2 Tm1 C22 163.86(16) . . ?
C5 Tm1 C22 114.65(16) . . ?
C20 Tm1 C22 49.77(17) . . ?
N2 Tm1 C18 138.08(15) . . ?
N1 Tm1 C18 107.03(15) . . ?
C19 Tm1 C18 30.76(16) . . ?
C1 Tm1 C18 104.98(17) . . ?
C2 Tm1 C18 135.04(16) . . ?
C5 Tm1 C18 89.40(16) . . ?
C20 Tm1 C18 50.94(16) . . ?
C22 Tm1 C18 30.17(16) . . ?
N2 Tm1 C21 89.55(15) . . ?
N1 Tm1 C21 79.38(16) . . ?
C19 Tm1 C21 50.16(16) . . ?
C1 Tm1 C21 143.86(17) . . ?
C2 Tm1 C21 161.11(18) . . ?
C5 Tm1 C21 139.59(16) . . ?
C20 Tm1 C21 30.30(18) . . ?
C22 Tm1 C21 29.87(16) . . ?
C18 Tm1 C21 50.31(15) . . ?
N2 Tm1 C3 86.67(16) . . ?
N1 Tm1 C3 86.31(16) . . ?
C19 Tm1 C3 142.97(16) . . ?
C1 Tm1 C3 50.42(17) . . ?
C2 Tm1 C3 29.72(17) . . ?
C5 Tm1 C3 49.60(16) . . ?
C20 Tm1 C3 162.95(18) . . ?
C22 Tm1 C3 145.55(18) . . ?
C18 Tm1 C3 135.24(16) . . ?
C21 Tm1 C3 165.65(17) . . ?
N2 Tm1 C4 116.63(15) . . ?
N1 Tm1 C4 93.31(15) . . ?
C19 Tm1 C4 120.81(16) . . ?
C1 Tm1 C4 50.15(16) . . ?
C2 Tm1 C4 49.06(16) . . ?
C5 Tm1 C4 29.63(16) . . ?
C20 Tm1 C4 151.63(16) . . ?
C22 Tm1 C4 119.29(16) . . ?
C18 Tm1 C4 105.27(16) . . ?
C21 Tm1 C4 148.98(17) . . ?
C3 Tm1 C4 30.15(16) . . ?
C35 N1 C46 118.0(4) . . ?
C35 N1 Tm1 126.4(3) . . ?
C46 N1 Tm1 115.6(3) . . ?
C45 N2 C44 113.4(4) . . ?
C45 N2 Tm1 118.5(3) . . ?
C44 N2 Tm1 126.8(3) . . ?
C2 C1 C5 105.0(5) . . ?
C2 C1 C6 126.3(5) . . ?
C5 C1 C6 124.4(5) . . ?
C2 C1 Tm1 75.0(3) . . ?
C5 C1 Tm1 75.2(3) . . ?
C6 C1 Tm1 133.0(4) . . ?
C1 C2 C3 112.0(5) . . ?
C1 C2 Tm1 74.6(3) . . ?
C3 C2 Tm1 79.6(3) . . ?
C1 C2 H2 124.0 . . ?
C3 C2 H2 124.0 . . ?
Tm1 C2 H2 113.5 . . ?
C2 C3 C4 105.5(5) . . ?
C2 C3 C10 119.9(5) . . ?
C4 C3 C10 132.7(6) . . ?
C2 C3 Tm1 70.7(3) . . ?
C4 C3 Tm1 75.3(3) . . ?
C10 C3 Tm1 130.0(4) . . ?
C5 C4 C3 106.9(5) . . ?
C5 C4 C14 120.2(5) . . ?
C3 C4 C14 131.6(5) . . ?
C5 C4 Tm1 70.7(3) . . ?
C3 C4 Tm1 74.5(3) . . ?
C14 C4 Tm1 129.5(4) . . ?
C4 C5 C1 110.5(5) . . ?
C4 C5 Tm1 79.7(3) . . ?
C1 C5 Tm1 74.1(3) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Tm1 C5 H5 113.4 . . ?
C7 C6 C1 111.9(5) . . ?
C7 C6 C9 109.4(6) . . ?
C1 C6 C9 113.1(5) . . ?
C7 C6 C8 107.7(5) . . ?
C1 C6 C8 106.4(5) . . ?
C9 C6 C8 108.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 106.4(6) . . ?
C12 C10 C3 112.9(6) . . ?
C11 C10 C3 108.7(5) . . ?
C12 C10 C13 107.9(6) . . ?
C11 C10 C13 105.0(7) . . ?
C3 C10 C13 115.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16A C14 C15A 116.1(13) . . ?
C17 C14 C15 111.0(8) . . ?
C16A C14 C4 110.9(9) . . ?
C17 C14 C4 115.2(6) . . ?
C15A C14 C4 103.2(8) . . ?
C15 C14 C4 116.1(6) . . ?
C16A C14 C17A 109.0(11) . . ?
C15A C14 C17A 105.2(12) . . ?
C4 C14 C17A 112.3(8) . . ?
C17 C14 C16 102.6(7) . . ?
C15 C14 C16 101.2(7) . . ?
C4 C14 C16 108.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C22 C18 C19 104.8(5) . . ?
C22 C18 C23 123.9(5) . . ?
C19 C18 C23 126.7(5) . . ?
C22 C18 Tm1 74.7(3) . . ?
C19 C18 Tm1 71.1(3) . . ?
C23 C18 Tm1 137.7(4) . . ?
C18 C19 C20 110.5(5) . . ?
C18 C19 Tm1 78.2(3) . . ?
C20 C19 Tm1 77.8(3) . . ?
C18 C19 H19 124.7 . . ?
C20 C19 H19 124.7 . . ?
Tm1 C19 H19 111.4 . . ?
C19 C20 C21 106.9(5) . . ?
C19 C20 C27 118.5(5) . . ?
C21 C20 C27 133.6(5) . . ?
C19 C20 Tm1 71.3(3) . . ?
C21 C20 Tm1 77.6(3) . . ?
C27 C20 Tm1 124.3(4) . . ?
C22 C21 C20 106.1(5) . . ?
C22 C21 C31 119.2(5) . . ?
C20 C21 C31 132.4(5) . . ?
C22 C21 Tm1 72.4(3) . . ?
C20 C21 Tm1 72.1(3) . . ?
C31 C21 Tm1 133.2(4) . . ?
C18 C22 C21 111.4(5) . . ?
C18 C22 Tm1 75.2(3) . . ?
C21 C22 Tm1 77.8(3) . . ?
C18 C22 H22 124.3 . . ?
C21 C22 H22 124.3 . . ?
Tm1 C22 H22 114.5 . . ?
C18 C23 C25 105.8(5) . . ?
C18 C23 C24 113.2(5) . . ?
C25 C23 C24 107.1(5) . . ?
C18 C23 C26 112.3(5) . . ?
C25 C23 C26 107.8(6) . . ?
C24 C23 C26 110.3(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C20 115.7(6) . . ?
C28 C27 C29 106.5(6) . . ?
C20 C27 C29 109.5(5) . . ?
C28 C27 C30 108.5(5) . . ?
C20 C27 C30 109.1(5) . . ?
C29 C27 C30 107.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 110.0(5) . . ?
C32 C31 C33 105.6(6) . . ?
C34 C31 C33 105.1(6) . . ?
C32 C31 C21 117.0(5) . . ?
C34 C31 C21 107.5(5) . . ?
C33 C31 C21 110.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 123.4(5) . . ?
N1 C35 H35 118.3 . . ?
C36 C35 H35 118.3 . . ?
C37 C36 C35 119.2(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C46 118.5(5) . . ?
C37 C38 C39 122.7(5) . . ?
C46 C38 C39 118.8(5) . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 122.4(5) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C45 C41 C40 119.2(5) . . ?
C45 C41 C42 120.2(5) . . ?
C40 C41 C42 120.5(4) . . ?
C43 C42 C41 108.2(4) . . ?
C43 C42 C42 113.4(5) . 2_656 ?
C41 C42 C42 111.4(5) . 2_656 ?
C43 C42 H42 107.9 . . ?
C41 C42 H42 107.9 . . ?
C42 C42 H42 107.9 2_656 . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 N2 126.7(5) . . ?
C43 C44 H44 116.7 . . ?
N2 C44 H44 116.7 . . ?
N2 C45 C41 123.8(5) . . ?
N2 C45 C46 118.0(4) . . ?
C41 C45 C46 118.1(4) . . ?
N1 C46 C38 121.3(5) . . ?
N1 C46 C45 117.3(4) . . ?
C38 C46 C45 121.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -2.0(6) . . . . ?
C6 C1 C2 C3 155.4(5) . . . . ?
Tm1 C1 C2 C3 -71.8(4) . . . . ?
C5 C1 C2 Tm1 69.8(4) . . . . ?
C6 C1 C2 Tm1 -132.8(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
Tm1 C2 C3 C4 -67.9(4) . . . . ?
C1 C2 C3 C10 -165.7(5) . . . . ?
Tm1 C2 C3 C10 125.7(5) . . . . ?
C1 C2 C3 Tm1 68.6(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C10 C3 C4 C5 164.8(6) . . . . ?
Tm1 C3 C4 C5 -63.7(4) . . . . ?
C2 C3 C4 C14 -165.8(5) . . . . ?
C10 C3 C4 C14 -2.0(10) . . . . ?
Tm1 C3 C4 C14 129.5(6) . . . . ?
C2 C3 C4 Tm1 64.7(4) . . . . ?
C10 C3 C4 Tm1 -131.5(6) . . . . ?
C3 C4 C5 C1 -2.3(6) . . . . ?
C14 C4 C5 C1 166.4(5) . . . . ?
Tm1 C4 C5 C1 -68.6(4) . . . . ?
C3 C4 C5 Tm1 66.3(4) . . . . ?
C14 C4 C5 Tm1 -125.1(5) . . . . ?
C2 C1 C5 C4 2.6(6) . . . . ?
C6 C1 C5 C4 -155.3(5) . . . . ?
Tm1 C1 C5 C4 72.2(4) . . . . ?
C2 C1 C5 Tm1 -69.6(4) . . . . ?
C6 C1 C5 Tm1 132.4(6) . . . . ?
C2 C1 C6 C7 33.0(8) . . . . ?
C5 C1 C6 C7 -173.7(6) . . . . ?
Tm1 C1 C6 C7 -71.2(7) . . . . ?
C2 C1 C6 C9 157.1(6) . . . . ?
C5 C1 C6 C9 -49.6(7) . . . . ?
Tm1 C1 C6 C9 52.9(7) . . . . ?
C2 C1 C6 C8 -84.3(7) . . . . ?
C5 C1 C6 C8 69.0(7) . . . . ?
Tm1 C1 C6 C8 171.5(4) . . . . ?
C2 C3 C10 C12 -26.6(8) . . . . ?
C4 C3 C10 C12 171.5(7) . . . . ?
Tm1 C3 C10 C12 62.5(8) . . . . ?
C2 C3 C10 C11 91.2(8) . . . . ?
C4 C3 C10 C11 -70.7(9) . . . . ?
Tm1 C3 C10 C11 -179.6(5) . . . . ?
C2 C3 C10 C13 -151.2(6) . . . . ?
C4 C3 C10 C13 46.8(9) . . . . ?
Tm1 C3 C10 C13 -62.1(8) . . . . ?
C5 C4 C14 C16A 44.8(12) . . . . ?
C3 C4 C14 C16A -149.8(11) . . . . ?
Tm1 C4 C14 C16A -44.3(12) . . . . ?
C5 C4 C14 C17 114.0(8) . . . . ?
C3 C4 C14 C17 -80.6(9) . . . . ?
Tm1 C4 C14 C17 24.9(9) . . . . ?
C5 C4 C14 C15A -80.2(11) . . . . ?
C3 C4 C14 C15A 85.2(12) . . . . ?
Tm1 C4 C14 C15A -169.3(10) . . . . ?
C5 C4 C14 C15 -113.8(8) . . . . ?
C3 C4 C14 C15 51.6(10) . . . . ?
Tm1 C4 C14 C15 157.1(7) . . . . ?
C5 C4 C14 C17A 167.0(8) . . . . ?
C3 C4 C14 C17A -27.6(11) . . . . ?
Tm1 C4 C14 C17A 78.0(9) . . . . ?
C5 C4 C14 C16 -0.5(8) . . . . ?
C3 C4 C14 C16 164.9(6) . . . . ?
Tm1 C4 C14 C16 -89.6(6) . . . . ?
C22 C18 C19 C20 4.4(6) . . . . ?
C23 C18 C19 C20 -152.0(5) . . . . ?
Tm1 C18 C19 C20 72.1(4) . . . . ?
C22 C18 C19 Tm1 -67.7(4) . . . . ?
C23 C18 C19 Tm1 136.0(5) . . . . ?
C18 C19 C20 C21 -2.2(6) . . . . ?
Tm1 C19 C20 C21 70.1(4) . . . . ?
C18 C19 C20 C27 168.2(5) . . . . ?
Tm1 C19 C20 C27 -119.5(5) . . . . ?
C18 C19 C20 Tm1 -72.3(4) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
C27 C20 C21 C22 -169.2(6) . . . . ?
Tm1 C20 C21 C22 64.9(4) . . . . ?
C19 C20 C21 C31 161.3(6) . . . . ?
C27 C20 C21 C31 -7.0(10) . . . . ?
Tm1 C20 C21 C31 -132.9(6) . . . . ?
C19 C20 C21 Tm1 -65.8(4) . . . . ?
C27 C20 C21 Tm1 125.9(6) . . . . ?
C19 C18 C22 C21 -5.0(6) . . . . ?
C23 C18 C22 C21 152.2(5) . . . . ?
Tm1 C18 C22 C21 -70.2(4) . . . . ?
C19 C18 C22 Tm1 65.1(4) . . . . ?
C23 C18 C22 Tm1 -137.7(5) . . . . ?
C20 C21 C22 C18 3.8(6) . . . . ?
C31 C21 C22 C18 -161.3(5) . . . . ?
Tm1 C21 C22 C18 68.5(4) . . . . ?
C20 C21 C22 Tm1 -64.7(4) . . . . ?
C31 C21 C22 Tm1 130.2(5) . . . . ?
C22 C18 C23 C25 -82.2(7) . . . . ?
C19 C18 C23 C25 69.9(8) . . . . ?
Tm1 C18 C23 C25 172.4(5) . . . . ?
C22 C18 C23 C24 160.8(6) . . . . ?
C19 C18 C23 C24 -47.0(8) . . . . ?
Tm1 C18 C23 C24 55.5(8) . . . . ?
C22 C18 C23 C26 35.1(8) . . . . ?
C19 C18 C23 C26 -172.8(6) . . . . ?
Tm1 C18 C23 C26 -70.2(8) . . . . ?
C19 C20 C27 C28 161.7(5) . . . . ?
C21 C20 C27 C28 -31.0(9) . . . . ?
Tm1 C20 C27 C28 75.8(6) . . . . ?
C19 C20 C27 C29 41.4(7) . . . . ?
C21 C20 C27 C29 -151.3(6) . . . . ?
Tm1 C20 C27 C29 -44.5(7) . . . . ?
C19 C20 C27 C30 -75.7(7) . . . . ?
C21 C20 C27 C30 91.5(8) . . . . ?
Tm1 C20 C27 C30 -161.6(4) . . . . ?
C22 C21 C31 C32 -128.6(7) . . . . ?
C20 C21 C31 C32 71.0(9) . . . . ?
Tm1 C21 C31 C32 -35.8(9) . . . . ?
C22 C21 C31 C34 107.0(7) . . . . ?
C20 C21 C31 C34 -53.4(8) . . . . ?
Tm1 C21 C31 C34 -160.1(5) . . . . ?
C22 C21 C31 C33 -7.4(8) . . . . ?
C20 C21 C31 C33 -167.8(6) . . . . ?
Tm1 C21 C31 C33 85.4(6) . . . . ?
C46 N1 C35 C36 2.2(8) . . . . ?
Tm1 N1 C35 C36 -178.6(4) . . . . ?
N1 C35 C36 C37 0.6(10) . . . . ?
C35 C36 C37 C38 -1.7(10) . . . . ?
C36 C37 C38 C46 0.0(9) . . . . ?
C36 C37 C38 C39 179.8(6) . . . . ?
C37 C38 C39 C40 178.8(6) . . . . ?
C46 C38 C39 C40 -1.3(9) . . . . ?
C38 C39 C40 C41 -1.5(10) . . . . ?
C39 C40 C41 C45 3.7(9) . . . . ?
C39 C40 C41 C42 -173.1(6) . . . . ?
C45 C41 C42 C43 26.6(7) . . . . ?
C40 C41 C42 C43 -156.7(5) . . . . ?
C45 C41 C42 C42 -98.7(6) . . . 2_656 ?
C40 C41 C42 C42 78.0(7) . . . 2_656 ?
C41 C42 C43 C44 -26.5(7) . . . . ?
C42 C42 C43 C44 97.7(7) 2_656 . . . ?
C42 C43 C44 N2 9.0(9) . . . . ?
C45 N2 C44 C43 11.0(8) . . . . ?
Tm1 N2 C44 C43 177.5(4) . . . . ?
C44 N2 C45 C41 -10.4(7) . . . . ?
Tm1 N2 C45 C41 -178.1(4) . . . . ?
C44 N2 C45 C46 166.1(5) . . . . ?
Tm1 N2 C45 C46 -1.6(6) . . . . ?
C40 C41 C45 N2 173.6(5) . . . . ?
C42 C41 C45 N2 -9.6(8) . . . . ?
C40 C41 C45 C46 -2.9(8) . . . . ?
C42 C41 C45 C46 173.9(5) . . . . ?
C35 N1 C46 C38 -3.9(8) . . . . ?
Tm1 N1 C46 C38 176.8(4) . . . . ?
C35 N1 C46 C45 177.1(5) . . . . ?
Tm1 N1 C46 C45 -2.2(6) . . . . ?
C37 C38 C46 N1 2.8(8) . . . . ?
C39 C38 C46 N1 -177.0(5) . . . . ?
C37 C38 C46 C45 -178.2(5) . . . . ?
C39 C38 C46 C45 1.9(8) . . . . ?
N2 C45 C46 N1 2.5(7) . . . . ?
C41 C45 C46 N1 179.2(5) . . . . ?
N2 C45 C46 C38 -176.5(5) . . . . ?
C41 C45 C46 C38 0.2(8) . . . . ?

_refine_diff_density_max         3.796
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.159

_shelxl_version_number           2013-4


#===END



